Natural Product: ENC004376

NPs Basic Information

Download MOL File
Name
Terpestacin C
Molecular Formula C25H42O4
IUPAC Name*
(1R,3E,5S,8E,12E,15S,16S,17R,18R)-18-[(2S)-1-hydroxypropan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-5,16,17-triol
SMILES
C/C/1=C\CC/C(=C/C[C@]2([C@H](C/C=C(/[C@H](CC1)O)\C)[C@@H]([C@H]([C@H]2O)O)[C@H](C)CO)C)/C
InChI
InChI=1S/C25H42O4/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/h7,10,13,19-24,26-29H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,22+,23-,24-,25+/m1/s1
InChIKey
LTSFUUJKRVARPQ-BUHJFDRHSA-N
Synonyms
Terpestacin C
CAS NA
PubChem CID 156582439
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: Cyclic alcohols and deriv

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: 406.6 ALogp: 2.9
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.625 MDCK Permeability: 0.00005390
Pgp-inhibitor: 0.94 Pgp-substrate: 0.995
Human Intestinal Absorption (HIA): 0.977 20% Bioavailability (F20%): 0.574
30% Bioavailability (F30%): 0.699

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.813 Plasma Protein Binding (PPB): 91.10%
Volume Distribution (VD): 0.892 Fu: 5.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.04 CYP1A2-substrate: 0.12
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.308
CYP2C9-inhibitor: 0.011 CYP2C9-substrate: 0.522
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.189
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.173

ADMET: Excretion

Clearance (CL): 7.251 Half-life (T1/2): 0.792

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.133
Drug-inuced Liver Injury (DILI): 0.011 AMES Toxicity: 0.001
Rat Oral Acute Toxicity: 0.015 Maximum Recommended Daily Dose: 0.979
Skin Sensitization: 0.942 Carcinogencity: 0.015
Eye Corrosion: 0.005 Eye Irritation: 0.027
Respiratory Toxicity: 0.647
*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 0.576 D0Z1FX 0.269
ENC002974 0.576 D08SVH 0.250
ENC001882 0.576 D0T2PL 0.250
ENC006130 0.512 D05BTM 0.240
ENC003210 0.491 D03DXN 0.239
ENC005683 0.440 D08QMX 0.239
ENC004253 0.425 D0Y7LD 0.238
ENC003502 0.408 D0S0NK 0.237
ENC005684 0.386 D0OR2L 0.236
ENC003463 0.385 D02ZGI 0.231
*Note: the compound similarity was calculated by RDKIT.