Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
Tristin
Synonyms: Tristin (1), 5-(4-Hydroxy-3-methoxyphenethyl)benzene-1,3-diol, 5-(2-(4-hydroxy-3-methoxyphenyl)ethyl)benzene-1,3-diol, 1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-, Tristan, P5O, 139101-67-0, RefChem:1100544, 5-[2-(4-HYDROXY-3-METHOXYPHENYL)ETHYL]BENZENE-1,3-DIOL
THEO_0849022 plant UnspecifiedStructure
| SMILES | COc1cc(CCc2cc(O)cc(c2)O)ccc1O |
|---|---|
| InChIKey | KPFFMALTIRFAHW-UHFFFAOYSA-N |
Properties
| Exact mass | 260.10 |
|---|---|
| LogP | 2.60 |
| TPSA | 69.9 |
| HBA | 4.0 |
| HBD | 3.0 |
| Rings | 2.0 |
| Rotatable bonds | 4.0 |
Provenance
| Primary source | IMPPAT |
|---|---|
| Also found in | CMAUPv2 CSIRO HERB IMPPAT NPASS TM-MC TMDB_Trichoderma LOTUS |
| Attested species | Dendrobium aphyllum; Dendrobium brymerianum; Dendrobium densiflorum; Dendrobium fimbriatum; Dendrobium gratiosissimum; Dendrobium longicornu; Dendrobium nobile; Dendrobium plicatile; Dendrobium trigonopus; Bulbophyllum auricomum +10 more, show all |
| Geographic regions | Africa, Australia, East Asia, Oceania, South Asia, Southeast Asia |
| References | 10.1002/CHIN.200841211 10.1016/0031-9422(93)85180-Y 10.1016/0031-9422(96)00270-1 (+15 more, show all) |
| License | Unspecified |
| License provenance |
Resolved via most-restrictive-wins across 8 attesting sources.
CMAUPv2:
CC BY 4.0
CSIRO:
CC BY-NC 4.0
HERB:
CC BY-NC 4.0
IMPPAT:
CC BY-NC 4.0
LOTUS:
CC BY 4.0
NPASS:
CC BY-NC 4.0
TM-MC:
CC0
TMDB_Trichoderma:
Unspecified
|
Taxonomic classification
| Kingdom | plant (resolved) |
|---|---|
| Phylum | Streptophyta (resolved) |
| Class | Liliopsida (resolved) |
| Order | Asparagales (resolved) |
| Family | Orchidaceae (resolved) |
| Genus | Dendrobium (resolved) |
| Attested kingdoms | plant, fungi |
| Attested lineages |
plant › Streptophyta › Magnoliopsida › Asparagales › Orchidaceae › Bulbophyllum
plant › Streptophyta › Magnoliopsida › Asparagales › Orchidaceae › Dendrobium
plant › Streptophyta › Magnoliopsida › Asterales › Asteraceae › Haeckeria
plant › Streptophyta › Magnoliopsida › Dioscoreales › Dioscoreaceae › Dioscorea
plant › Streptophyta › Magnoliopsida › Sapindales › Sapindaceae › Sapindus
+1 more, show all
|
| Attested genera | Bulbophyllum, Dendrobium, Haeckeria, Dioscorea, Sapindus, Trichoderma |
| Attested families | Orchidaceae, Dioscoreaceae, Asteraceae, Sapindaceae, Hypocreaceae |
| Native to (continents) | Asia-tropical, Asia-temperate, Africa, Australasia, Pacific (WCVP) |
| Native to (regions) | Indo-China, Malesia, China, Indian Subcontinent, Australia, East Tropical Africa, Eastern Asia, Northeast Tropical Africa, Northwestern Pacific, Papuasia, South Tropical Africa, Southern Africa, Southwestern Pacific, West Tropical Africa, West-Central Tropical Africa, Western Indian Ocean (WCVP TDWG level 2) |
Chemical classification
Monomeric stilbenes
Curated
Stilbenoids
→ Shikimates and Phenylpropanoids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Monomeric stilbenes |
|---|---|
| NPClassifier superclass | Stilbenoids |
| NPClassifier pathway | Shikimates and Phenylpropanoids |
| ClassyFire superclass | Phenylpropanoids and polyketides |
| Inferred class | — |
NPClassifier hierarchy
- Monomeric stilbenes → Stilbenoids → Shikimates and Phenylpropanoids
Stereoisomer family overview
3 family members; click any structure to navigate.
InChIKey family (full 27-character InChIKey)
3 compounds in the corpus share the connectivity prefix KPFFMALTIRFAHW.
They are partitioned below by the type of variation: true stereoisomers, stereo-unspecified entries, and protonation/charge variants.
| Compound | InChIKey (stereo / proton) | Source | License |
|---|---|---|---|
| Reference compound | |||
| THEO_0849022 (this compound) | KPFFMALTIRFAHW-UHFFFAOYSA-N | IMPPAT | Unspecified |
| Protonation and charge states (2 entries with a different charge state) | |||
| THEO_0623222 | KPFFMALTIRFAHW-UHFFFAOYSA-L | COCONUT | CC BY 4.0 |
| THEO_0623223 | KPFFMALTIRFAHW-UHFFFAOYSA-M | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.7899 |
| stereo_centers | 0.0000 |
| PAINS_alert | 0.0000 |
| BRENK_alert | 0.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.1086 |
| BBB_Martins | 0.2343 |
| Bioavailability_Ma | 0.6611 |
| CYP1A2_Veith | 0.8703 |
| CYP2C19_Veith | 0.8073 |
| CYP2C9_Substrate_CarbonMangels | 0.1176 |
| CYP2C9_Veith | 0.6440 |
| CYP2D6_Substrate_CarbonMangels | 0.0686 |
| CYP2D6_Veith | 0.6429 |
| CYP3A4_Substrate_CarbonMangels | 0.3676 |
| CYP3A4_Veith | 0.6812 |
| Carcinogens_Lagunin | 0.0400 |
| ClinTox | 0.0406 |
| DILI | 0.3275 |
| HIA_Hou | 0.9999 |
| NR_AR_LBD | 0.0126 |
| NR_AR | 0.0300 |
| NR_AhR | 0.5094 |
| NR_Aromatase | 0.3281 |
| NR_ER_LBD | 0.5623 |
| NR_ER | 0.5824 |
| NR_PPAR_gamma | 0.0286 |
| PAMPA_NCATS | 0.7636 |
| Pgp_Broccatelli | 0.2388 |
| SR_ARE | 0.6882 |
| SR_ATAD5 | 0.0712 |
| SR_HSE | 0.3265 |
| SR_MMP | 0.9335 |
| SR_p53 | 0.2624 |
| Skin_Reaction | 0.7712 |
| hERG | 0.5076 |
| Caco2_Wang | -5.0942 |
| Clearance_Hepatocyte_AZ | 138.2365 |
| Clearance_Microsome_AZ | 91.1691 |
| Half_Life_Obach | 0.0000 (raw: -34.6811) |
| HydrationFreeEnergy_FreeSolv | -13.4246 |
| LD50_Zhu | 1.6901 |
| Lipophilicity_AstraZeneca | 3.0415 |
| PPBR_AZ | 93.1081 |
| Solubility_AqSolDB | -3.1855 |
| VDss_Lombardo | 0.0235 |