Per-compound provenance: structure, identifiers, taxonomy, license tier, ChemBERTa-similar neighbors, ADMET predictions, and external cross-references.
1-[(4,9-Dimethyl-8-oxo-4,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11,13,15-tetraen-7-yl)methyl]-6-hydroxy-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde
Synonyms: No synonyms reported
THEO_1102152 plant CC BY 4.0Structure
| SMILES | CC1C(=O)C(CC2c3[nH]c4ccc(O)cc4c3CCN2C=O)CC2c3c(c4ccccc4n31)CCN2C |
|---|---|
| InChI | InChI=1S/C30H32N4O3/c1-17-30(37)18(14-27-29-22(9-11-32(27)2)20-5-3-4-6-25(20)34(17)29)13-26-28-21(10-12-33(26)16-35)23-15-19(36)7-8-24(23)31-28/h3-8,15-18,26-27,31,36H,9-14H2,1-2H3 |
| InChIKey | LPKTWYBNAVVZIC-UHFFFAOYSA-N |
Properties
| Exact mass | 496.25 |
|---|---|
| LogP | 4.65 |
| TPSA | 81.6 |
| HBA | 5.0 |
| HBD | 2.0 |
| Rings | 7.0 |
| Rotatable bonds | 3.0 |
Provenance
| Primary source | LOTUS |
|---|---|
| Also found in | LOTUS (unique to this source) |
| Attested species | Strychnos johnsonii |
| Geographic regions | global / unresolved |
| References | 10.1016/S0040-4039(00)94848-2 |
| License | CC BY 4.0 |
| License provenance |
Resolved via most-restrictive-wins across 1 attesting source.
LOTUS:
CC BY 4.0
|
Taxonomic classification
| Kingdom | plant (resolved) |
|---|---|
| Genus / Family | not resolved via WCVP |
Chemical classification
Carboline alkaloids $ Corynanthe type
Curated
Tryptophan alkaloids
→ Alkaloids
Chemical class (see Help for how classes are assigned)
| NPClassifier class | Carboline alkaloids $ Corynanthe type |
|---|---|
| NPClassifier superclass | — |
| NPClassifier pathway | Alkaloids |
| ClassyFire superclass | Alkaloids and derivatives |
| Inferred class | — |
NPClassifier hierarchy
- Carboline alkaloids → Tryptophan alkaloids → Alkaloids
- Corynanthe type → Tryptophan alkaloids → Alkaloids
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 LPKTWYBNAVVZIC.
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_1102152 (this compound) | LPKTWYBNAVVZIC-UHFFFAOYSA-N | LOTUS | CC BY 4.0 |
| Stereoisomers (2 entries with different stereo configuration) | |||
| THEO_1102151 | LPKTWYBNAVVZIC-DJNOREOHSA-N | LOTUS | CC BY 4.0 |
| THEO_0000004 | LPKTWYBNAVVZIC-DJNOREOHSA-M | COCONUT | CC BY 4.0 |
ADMET Predictions (ADMET-AI)
| Lipinski | 4.0000 |
|---|---|
| QED | 0.4047 |
| stereo_centers | 4.0000 |
| PAINS_alert | 1.0000 |
| BRENK_alert | 1.0000 |
| NIH_alert | 0.0000 |
| AMES | 0.6757 |
| BBB_Martins | 0.8023 |
| Bioavailability_Ma | 0.7649 |
| CYP1A2_Veith | 0.1201 |
| CYP2C19_Veith | 0.3304 |
| CYP2C9_Substrate_CarbonMangels | 0.2448 |
| CYP2C9_Veith | 0.1864 |
| CYP2D6_Substrate_CarbonMangels | 0.2917 |
| CYP2D6_Veith | 0.4160 |
| CYP3A4_Substrate_CarbonMangels | 0.7334 |
| CYP3A4_Veith | 0.3272 |
| Carcinogens_Lagunin | 0.1789 |
| ClinTox | 0.7198 |
| DILI | 0.6696 |
| HIA_Hou | 0.9942 |
| NR_AR_LBD | 0.0572 |
| NR_AR | 0.0397 |
| NR_AhR | 0.3348 |
| NR_Aromatase | 0.1216 |
| NR_ER_LBD | 0.0627 |
| NR_ER | 0.1868 |
| NR_PPAR_gamma | 0.0712 |
| PAMPA_NCATS | 0.7228 |
| Pgp_Broccatelli | 0.7874 |
| SR_ARE | 0.3387 |
| SR_ATAD5 | 0.1160 |
| SR_HSE | 0.0680 |
| SR_MMP | 0.2795 |
| SR_p53 | 0.2270 |
| Skin_Reaction | 0.4360 |
| hERG | 0.9284 |
| Caco2_Wang | -5.4263 |
| Clearance_Hepatocyte_AZ | 11.3918 |
| Clearance_Microsome_AZ | 27.4597 |
| Half_Life_Obach | 41.3638 |
| HydrationFreeEnergy_FreeSolv | -18.7749 |
| LD50_Zhu | 3.3215 |
| Lipophilicity_AstraZeneca | 2.7689 |
| PPBR_AZ | 93.2153 |
| Solubility_AqSolDB | -4.3287 |
| VDss_Lombardo | 5.9902 |