NPs Basic Information
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Name |
Trichodermol
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| Molecular Formula | C15H22O3 | |
| IUPAC Name* |
(1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
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| SMILES |
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)C
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| InChI |
InChI=1S/C15H22O3/c1-9-4-5-13(2)11(6-9)18-12-7-10(16)14(13,3)15(12)8-17-15/h6,10-12,16H,4-5,7-8H2,1-3H3/t10-,11-,12-,13+,14-,15+/m1/s1
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| InChIKey |
XSUVNTHNQMGPIL-LACSLYJWSA-N
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| Synonyms |
Trichodermol; Roridin C; 2198-93-8; 709J50QEIQ; (2S,2'R,4'R,5'S,5a'R,9a'R)-5',5a',8'-trimethyl-2',3',4',5',5a',6',7',9a'-octahydrospiro[oxirane-2,10'-[2,5]methanobenzo[b]oxepin]-4'-ol; TRICHODERMOL [MI]; UNII-709J50QEIQ; CHEMBL2047177; BRN 1287601; 12,13-Epoxytrichothec-9-en-4-beta-ol; Trichothec-9-en-4-beta-ol, 12,13-epoxy-; (4-beta)-12,13-Epoxytrichothec-9-en-4-ol; 4.BETA.-HYDROXY-12,13-EPOXYTRICHOTHEC-9-ENE; Q26840798; Trichothec-9-en-4-ol, 12,13-epoxy-, (4-beta)-; TRICHOTHEC-9-EN-4-OL, 12,13-EPOXY-, (4.BETA.)-; (1S,2R,7R,9R,11R,12S)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-ol
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| CAS | 2198-93-8 | |
| PubChem CID | 12315016 | |
| ChEMBL ID | CHEMBL2047177 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 250.33 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 18 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.815 | MDCK Permeability: | 0.00001490 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.374 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.237 | Plasma Protein Binding (PPB): | 64.36% |
| Volume Distribution (VD): | 1.753 | Fu: | 27.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.551 |
| CYP2C19-inhibitor: | 0.162 | CYP2C19-substrate: | 0.839 |
| CYP2C9-inhibitor: | 0.062 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.154 |
| CYP3A4-inhibitor: | 0.156 | CYP3A4-substrate: | 0.376 |
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ADMET: Excretion
| Clearance (CL): | 6.101 | Half-life (T1/2): | 0.429 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.775 |
| Drug-inuced Liver Injury (DILI): | 0.164 | AMES Toxicity: | 0.866 |
| Rat Oral Acute Toxicity: | 0.292 | Maximum Recommended Daily Dose: | 0.453 |
| Skin Sensitization: | 0.457 | Carcinogencity: | 0.125 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.523 |
| Respiratory Toxicity: | 0.906 |
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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:
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