NPs Basic Information
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Name |
Stachybotramide
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| Molecular Formula | C25H35NO5 | |
| IUPAC Name* |
(3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
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| SMILES |
C[C@@H]1CC[C@@H]2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)(CC[C@H](C2(C)C)O)C
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| InChI |
InChI=1S/C25H35NO5/c1-14-5-6-19-23(2,3)20(29)7-8-24(19,4)25(14)12-16-18(28)11-15-17(21(16)31-25)13-26(9-10-27)22(15)30/h11,14,19-20,27-29H,5-10,12-13H2,1-4H3/t14-,19+,20-,24+,25-/m1/s1
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| InChIKey |
ZHECNBLIOXZXBL-TUJJLKMMSA-N
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| Synonyms |
Stachybotramide; 149598-71-0; (3R,4aS,7R,8R,8aS)-3,4'-dihydroxy-7'-(2-hydroxyethyl)-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one; CHEMBL3104973; ZINC13367866; J3.599.011I; (2R,2'R,4a'S,6'R,8a'S)-4,6'-dihydroxy-7-(2-hydroxyethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one
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| CAS | NA | |
| PubChem CID | 10477748 | |
| ChEMBL ID | CHEMBL3104973 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 429.5 | ALogp: | 3.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 31 | QED Weighted: | 0.661 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.116 | MDCK Permeability: | 0.00000921 |
| Pgp-inhibitor: | 0.084 | Pgp-substrate: | 0.96 |
| Human Intestinal Absorption (HIA): | 0.384 | 20% Bioavailability (F20%): | 0.897 |
| 30% Bioavailability (F30%): | 0.534 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 75.44% |
| Volume Distribution (VD): | 2.774 | Fu: | 20.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.186 | CYP1A2-substrate: | 0.63 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.55 |
| CYP2C9-inhibitor: | 0.456 | CYP2C9-substrate: | 0.646 |
| CYP2D6-inhibitor: | 0.123 | CYP2D6-substrate: | 0.296 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.22 |
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ADMET: Excretion
| Clearance (CL): | 9.84 | Half-life (T1/2): | 0.379 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.345 |
| Drug-inuced Liver Injury (DILI): | 0.057 | AMES Toxicity: | 0.393 |
| Rat Oral Acute Toxicity: | 0.87 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.895 | Carcinogencity: | 0.257 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.167 |
| Respiratory Toxicity: | 0.913 |
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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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