Natural Product: ENC002974

NPs Basic Information

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Name
5,17-Dihydroxy-18-(1-hydroxypropan-2-yl)-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
Molecular Formula C25H38O4
IUPAC Name*
5,17-dihydroxy-18-(1-hydroxypropan-2-yl)-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12,17-tetraen-16-one
SMILES
CC1=CCCC(=CCC2(C(CC=C(C(CC1)O)C)C(=C(C2=O)O)C(C)CO)C)C
InChI
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3
InChIKey
UTGBBPSEQPITLF-UHFFFAOYSA-N
Synonyms
Terpestacin; 11-epiterpestacin; 146436-22-8; BCP19384; FT-0699690; 1(3aH)-Cyclopentacyclopentadecenone,4,7,8,9,12,13,16,16a-octahydro-2,7-dihydroxy-3-[(1S)-2-hydroxy-1-methylethyl]-6,10,14,16a-tetramethyl-,(3aR,5E,7S,10E,14E,16aS)-
CAS NA
PubChem CID 73208120
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Secondary alcohols

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: 402.6 ALogp: 2.9
HBD: 3 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.535

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.588 MDCK Permeability: 0.00001980
Pgp-inhibitor: 0.968 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.476 20% Bioavailability (F20%): 0.724
30% Bioavailability (F30%): 0.076

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.847 Plasma Protein Binding (PPB): 88.24%
Volume Distribution (VD): 2.109 Fu: 5.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.034 CYP1A2-substrate: 0.292
CYP2C19-inhibitor: 0.041 CYP2C19-substrate: 0.581
CYP2C9-inhibitor: 0.046 CYP2C9-substrate: 0.28
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.103
CYP3A4-inhibitor: 0.66 CYP3A4-substrate: 0.386

ADMET: Excretion

Clearance (CL): 12.203 Half-life (T1/2): 0.079

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.239
Drug-inuced Liver Injury (DILI): 0.149 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.091 Maximum Recommended Daily Dose: 0.587
Skin Sensitization: 0.952 Carcinogencity: 0.599
Eye Corrosion: 0.003 Eye Irritation: 0.018
Respiratory Toxicity: 0.163
*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
ENC003560 1.000 D00ZFP 0.239
ENC003210 0.802 D0P1FO 0.224
ENC005683 0.722 D0KR5B 0.221
ENC006130 0.676 D04GJN 0.217
ENC005684 0.663 D01CKY 0.215
ENC005685 0.656 D04ATM 0.215
ENC004109 0.656 D0K0EK 0.212
ENC004376 0.576 D02ZGI 0.212
ENC003502 0.408 D0T2PL 0.212
ENC003463 0.385 D08SVH 0.212
*Note: the compound similarity was calculated by RDKIT.