Natural Product: ENC003172

NPs Basic Information

Download MOL File
Name
3-Hydroxy-4-deoxypaxilline
Molecular Formula C27H35NO3
IUPAC Name*
(1S,2S,5S,7S,8R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
SMILES
C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)C1CC[C@@H]4[C@@]2(C5=C(C4)C6=CC=CC=C6N5)C
InChI
InChI=1S/C27H35NO3/c1-25(2,30)24-21(29)14-18-19-10-9-15-13-17-16-7-5-6-8-20(16)28-23(17)27(15,4)26(19,3)12-11-22(18)31-24/h5-8,14-15,19,21-22,24,28-30H,9-13H2,1-4H3/t15-,19?,21+,22-,24-,26-,27+/m0/s1
InChIKey
FROHWGGMFSFTTA-QBCJVXSESA-N
Synonyms
PC-M6; 3-Hydroxy-4-deoxypaxilline; 10-Hydroxy-13-deoxypaxilline; PC-M-6; CHEBI:192187; (1S,2S,5S,7S,8R,14S)-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-9,16(24),17,19,21-pentaen-8-ol
CAS 133613-76-0
PubChem CID 101590875
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: 421.6 ALogp: 4.6
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 65.5 Aromatic Rings: 6
Heavy Atoms: 31 QED Weighted: 0.562

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.745 MDCK Permeability: 0.00001600
Pgp-inhibitor: 0.995 Pgp-substrate: 0.684
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.01
30% Bioavailability (F30%): 0.017

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.525 Plasma Protein Binding (PPB): 91.48%
Volume Distribution (VD): 1.455 Fu: 4.16%

ADMET: Metabolism

CYP1A2-inhibitor: 0.183 CYP1A2-substrate: 0.775
CYP2C19-inhibitor: 0.12 CYP2C19-substrate: 0.744
CYP2C9-inhibitor: 0.35 CYP2C9-substrate: 0.097
CYP2D6-inhibitor: 0.278 CYP2D6-substrate: 0.237
CYP3A4-inhibitor: 0.901 CYP3A4-substrate: 0.631

ADMET: Excretion

Clearance (CL): 7.103 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.069 Human Hepatotoxicity (H-HT): 0.125
Drug-inuced Liver Injury (DILI): 0.042 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.96 Maximum Recommended Daily Dose: 0.907
Skin Sensitization: 0.11 Carcinogencity: 0.826
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.985
*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.