Natural Product: ENC003292

NPs Basic Information

Download MOL File
Name
Calbistrin F
Molecular Formula C28H44O7
IUPAC Name*
[(1S,3R,4aR,7S,8S,8aS)-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalen-1-yl] (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyldeca-4,6-dienoate
SMILES
C[C@@H]1C[C@@H]2C=C[C@@H]([C@]([C@H]2[C@H](C1)OC(=O)[C@@H](C)[C@H](/C(=C/C=C/[C@@H]([C@@H](C)O)O)/C)O)(C)C(=O)CCO)C
InChI
InChI=1S/C28H44O7/c1-16-14-21-11-10-18(3)28(6,24(32)12-13-29)25(21)23(15-16)35-27(34)19(4)26(33)17(2)8-7-9-22(31)20(5)30/h7-11,16,18-23,25-26,29-31,33H,12-15H2,1-6H3/b9-7+,17-8+/t16-,18+,19+,20-,21+,22+,23+,25-,26+,28-/m1/s1
InChIKey
ZGRACCPMOXYOKT-RXZQRYLVSA-N
Synonyms
Calbistrin F; CHEMBL3358712; [(1S,3R,4aR,7S,8S,8aS)-8-(3-hydroxypropanoyl)-3,7,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalen-1-yl] (2S,3R,4E,6E,8S,9R)-3,8,9-trihydroxy-2,4-dimethyl-deca-4,6-dienoate
CAS NA
PubChem CID 118723026
ChEMBL ID CHEMBL3358712
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Fatty Acyls
        • Subclass: Fatty alcohols
          • Direct Parent: Fatty 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: 492.6 ALogp: 3.0
HBD: 4 HBA: 7
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 124.0 Aromatic Rings: 2
Heavy Atoms: 35 QED Weighted: 0.208

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.98 MDCK Permeability: 0.00010983
Pgp-inhibitor: 0.968 Pgp-substrate: 0.993
Human Intestinal Absorption (HIA): 0.126 20% Bioavailability (F20%): 0.112
30% Bioavailability (F30%): 0.914

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.285 Plasma Protein Binding (PPB): 50.47%
Volume Distribution (VD): 0.437 Fu: 16.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.086 CYP1A2-substrate: 0.15
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.795
CYP2C9-inhibitor: 0.019 CYP2C9-substrate: 0.285
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.081
CYP3A4-inhibitor: 0.795 CYP3A4-substrate: 0.485

ADMET: Excretion

Clearance (CL): 6.56 Half-life (T1/2): 0.812

ADMET: Toxicity

hERG Blockers: 0.084 Human Hepatotoxicity (H-HT): 0.698
Drug-inuced Liver Injury (DILI): 0.663 AMES Toxicity: 0.013
Rat Oral Acute Toxicity: 0.477 Maximum Recommended Daily Dose: 0.022
Skin Sensitization: 0.257 Carcinogencity: 0.062
Eye Corrosion: 0.006 Eye Irritation: 0.031
Respiratory Toxicity: 0.861
*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
ENC003293 0.825 D02RQU 0.270
ENC003294 0.721 D0E9KA 0.232
ENC003119 0.373 D06WTZ 0.227
ENC004660 0.344 D0X7XG 0.215
ENC003665 0.336 D03JSJ 0.204
ENC003895 0.333 D0F7NQ 0.201
ENC003781 0.333 D0G7KJ 0.200
ENC003792 0.330 D03IKT 0.200
ENC004127 0.324 D0H0ND 0.199
ENC003775 0.321 D05ZTH 0.196
*Note: the compound similarity was calculated by RDKIT.