Natural Product: ENC006069

NPs Basic Information

Download MOL File
Name
pericinone B
Molecular Formula C33H52O3
IUPAC Name*
15-hydroxy-4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-12-prop-1-en-2-yloxy-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES
C=C(C)OC1CC2=C(CCC3C(C)(C)C(=O)CCC23C)C2(C)C(O)CC(C(C)CCC=C(C)C)C12C
InChI
InChI=1S/C33H52O3/c1-20(2)12-11-13-22(5)24-18-28(35)32(9)23-14-15-26-30(6,7)27(34)16-17-31(26,8)25(23)19-29(33(24,32)10)36-21(3)4/h12,22,24,26,28-29,35H,3,11,13-19H2,1-2,4-10H3/t22-,24-,26+,28+,29-,31-,32-,33+/m1/s1
InChIKey
MAAAWZNOHIQQBL-MDKASVQWSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Triterpenoids
          • Direct Parent: Triterpenoids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 496.78 ALogp: 8.2
HBD: 1 HBA: 3
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 46.5 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.281

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.904 MDCK Permeability: 0.00000947
Pgp-inhibitor: 0.129 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.025 20% Bioavailability (F20%): 0.907
30% Bioavailability (F30%): 0.966

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.977 Plasma Protein Binding (PPB): 96.44%
Volume Distribution (VD): 1.778 Fu: 2.61%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.494
CYP2C19-inhibitor: 0.087 CYP2C19-substrate: 0.973
CYP2C9-inhibitor: 0.18 CYP2C9-substrate: 0.898
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.513
CYP3A4-inhibitor: 0.535 CYP3A4-substrate: 0.627

ADMET: Excretion

Clearance (CL): 17.642 Half-life (T1/2): 0.02

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.415
Drug-inuced Liver Injury (DILI): 0.049 AMES Toxicity: 0.015
Rat Oral Acute Toxicity: 0.131 Maximum Recommended Daily Dose: 0.597
Skin Sensitization: 0.039 Carcinogencity: 0.105
Eye Corrosion: 0.003 Eye Irritation: 0.173
Respiratory Toxicity: 0.929
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC006068 0.804 D0X7XG 0.300
ENC002119 0.528 D0H2MO 0.291
ENC002075 0.411 D0T2PL 0.254
ENC001582 0.354 D08SVH 0.254
ENC003486 0.338 D0K5WS 0.252
ENC001119 0.338 D06IIB 0.250
ENC003755 0.338 D02VPX 0.248
ENC003485 0.329 D02ZGI 0.245
ENC002152 0.319 D0Y7LD 0.243
ENC002718 0.319 D04SFH 0.242
*Note: the compound similarity was calculated by RDKIT.