NPs Basic Information

Name
Terpendole I
Molecular Formula C27H35NO5
IUPAC Name*
(1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES
C[C@]12CC[C@H]3[C@@]4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=CC=CC=C7N6)C)O)[C@H](O4)[C@@H]([C@H](O3)C(C)(C)O)O
InChI
InChI=1S/C27H35NO5/c1-23(2,30)21-19(29)22-27(33-22)18(32-21)10-11-24(3)25(4)14(9-12-26(24,27)31)13-16-15-7-5-6-8-17(15)28-20(16)25/h5-8,14,18-19,21-22,28-31H,9-13H2,1-4H3/t14-,18-,19+,21-,22+,24+,25+,26-,27-/m0/s1
InChIKey
AKOANWZRKXOJTC-ZWNZASDISA-N
Synonyms
Terpendole I; 167612-17-1; (1S,2R,5S,7S,8R,9R,11S,12S,15S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol; (2S,3R,3aR,4aS,4bS,6aS,12bS,12cR,14aS)-3,3a,5,6,6a,7,12,12b,12c,13,14,14a-dodecahydro-2-(1-hydroxy-1-methylethyl)-12b,12c-dimethyl-2H,4bH-oxireno[4',4'a]-1-benzopyrano[5',6':6,7]indeno[1,2-b]indole-3,4b-diol; SCHEMBL20869892; CHEBI:144412; HY-N8331; CS-0143226; C20543
CAS NA
PubChem CID 10026941
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 453.6 ALogp: 3.0
HBD: 4 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 98.2 Aromatic Rings: 7
Heavy Atoms: 33 QED Weighted: 0.493

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.142 MDCK Permeability: 0.00001560
Pgp-inhibitor: 0.275 Pgp-substrate: 0.985
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.286

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.773 Plasma Protein Binding (PPB): 76.80%
Volume Distribution (VD): 1.036 Fu: 17.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.143 CYP1A2-substrate: 0.927
CYP2C19-inhibitor: 0.054 CYP2C19-substrate: 0.754
CYP2C9-inhibitor: 0.09 CYP2C9-substrate: 0.062
CYP2D6-inhibitor: 0.023 CYP2D6-substrate: 0.384
CYP3A4-inhibitor: 0.438 CYP3A4-substrate: 0.49

ADMET: Excretion

Clearance (CL): 9.464 Half-life (T1/2): 0.298

ADMET: Toxicity

hERG Blockers: 0.719 Human Hepatotoxicity (H-HT): 0.797
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.971 Maximum Recommended Daily Dose: 0.946
Skin Sensitization: 0.343 Carcinogencity: 0.939
Eye Corrosion: 0.005 Eye Irritation: 0.016
Respiratory Toxicity: 0.989
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.