NPs Basic Information
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Name |
Terpendole C
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| Molecular Formula | C32H41NO5 | |
| IUPAC Name* |
(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol
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| SMILES |
CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)C)O[C@@H]2C(O1)(C)C)C
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| InChI |
InChI=1S/C32H41NO5/c1-17(2)15-23-36-24-26(28(3,4)37-23)35-22-12-13-29(5)30(6)18(11-14-31(29,34)32(22)27(24)38-32)16-20-19-9-7-8-10-21(19)33-25(20)30/h7-10,15,18,22-24,26-27,33-34H,11-14,16H2,1-6H3/t18-,22-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
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| InChIKey |
WUOATFFODCBZBE-SCGIUCFSSA-N
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| Synonyms |
Terpendole C; 156967-65-6; (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-5bH-[1,3]dioxino[5'',4'':2',3']oxireno[2'',3'':4',4a']chromeno[5',6':6,7]indeno[1,2-b]indol-5b-ol; 5bH-[1,3]Dioxino[5'',4'':2',3']oxireno[4',4'a][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol,1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-1,1,13b,13c-tetramethyl-3-(2-methyl-1-propenyl)-(9CI); (-)-terpendole C; SCHEMBL15131297; CHEBI:144410; HY-N10224; AKOS030213225; CS-0091450; C20546; (1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraen-16-ol; (3S,4aR,4bR,5aS,5bS,7aS,13bS,13cR,15aS,16aS)-1,1,13b,13c-tetramethyl-3-(2-methylprop-1-en-1-yl)-1,4a,4b,6,7,7a,8,13,13b,13c,14,15,15a,16a-tetradecahydro-3H,5bH-[1,3]dioxino[5'',4'':2',3']oxireno[4',4a'][1]benzopyrano[5',6':6,7]indeno[1,2-b]indol-5b-ol
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| CAS | NA | |
| PubChem CID | 10369388 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 519.7 | ALogp: | 4.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 76.2 | Aromatic Rings: | 8 |
| Heavy Atoms: | 38 | QED Weighted: | 0.381 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.908 | MDCK Permeability: | 0.00001980 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.957 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.496 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.552 | Plasma Protein Binding (PPB): | 94.06% |
| Volume Distribution (VD): | 1.878 | Fu: | 3.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.07 | CYP1A2-substrate: | 0.915 |
| CYP2C19-inhibitor: | 0.438 | CYP2C19-substrate: | 0.797 |
| CYP2C9-inhibitor: | 0.698 | CYP2C9-substrate: | 0.029 |
| CYP2D6-inhibitor: | 0.243 | CYP2D6-substrate: | 0.442 |
| CYP3A4-inhibitor: | 0.863 | CYP3A4-substrate: | 0.855 |
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ADMET: Excretion
| Clearance (CL): | 8.54 | Half-life (T1/2): | 0.06 |
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ADMET: Toxicity
| hERG Blockers: | 0.945 | Human Hepatotoxicity (H-HT): | 0.885 |
| Drug-inuced Liver Injury (DILI): | 0.128 | AMES Toxicity: | 0.057 |
| Rat Oral Acute Toxicity: | 0.976 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.663 | Carcinogencity: | 0.844 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.015 |
| Respiratory Toxicity: | 0.989 |
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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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