NPs Basic Information
|
Name |
gamma-Himachalene
|
| Molecular Formula | C15H24 | |
| IUPAC Name* |
2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene
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|
| SMILES |
CC1=CC2C(CC1)C(=CCCC2(C)C)C
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|
| InChI |
InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3
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|
| InChIKey |
PUWNTRHCKNHSAT-UHFFFAOYSA-N
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|
| Synonyms |
gamma-himachalene; 3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene; 2,5,9,9-tetramethyl-3,4,4a,7,8,9a-hexahydrobenzo[7]annulene; himachal-4,10-diene; g-Himachalene; 2,7-Himachaladiene; CHEBI:49224; LMPR0103480007; FT-0700853; Q27121544
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|
| CAS | 53111-25-4 | |
| PubChem CID | 577062 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 204.35 | ALogp: | 4.2 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.478 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.445 | MDCK Permeability: | 0.00001130 |
| Pgp-inhibitor: | 0.213 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.937 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.244 | Plasma Protein Binding (PPB): | 96.82% |
| Volume Distribution (VD): | 6.174 | Fu: | 2.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.408 | CYP1A2-substrate: | 0.625 |
| CYP2C19-inhibitor: | 0.42 | CYP2C19-substrate: | 0.923 |
| CYP2C9-inhibitor: | 0.458 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.728 |
| CYP3A4-inhibitor: | 0.272 | CYP3A4-substrate: | 0.278 |
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ADMET: Excretion
| Clearance (CL): | 9.19 | Half-life (T1/2): | 0.04 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.548 |
| Drug-inuced Liver Injury (DILI): | 0.129 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.097 | Maximum Recommended Daily Dose: | 0.203 |
| Skin Sensitization: | 0.099 | Carcinogencity: | 0.139 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.492 |
| Respiratory Toxicity: | 0.177 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC002199 |  |
0.577 | D0P1FO |  |
0.265 | ||
| ENC002652 |  |
0.547 | D04GJN |  |
0.253 | ||
| ENC002224 |  |
0.464 | D0V2JK |  |
0.250 | ||
| ENC000831 |  |
0.464 | D0A2AJ |  |
0.247 | ||
| ENC002223 |  |
0.464 | D02CNR |  |
0.229 | ||
| ENC001565 |  |
0.414 | D0H1QY |  |
0.228 | ||
| ENC001826 |  |
0.414 | D0F2AK |  |
0.227 | ||
| ENC001563 |  |
0.414 | D04ATM |  |
0.222 | ||
| ENC001630 |  |
0.414 | D0F1UL |  |
0.221 | ||
| ENC001135 |  |
0.390 | D0K0EK |  |
0.220 | ||