Natural Product: ENC003557

NPs Basic Information

Download MOL File
Name
(3S,4S,9R,10R,13R,14R,17R)-3,4-dihydroxy-17-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Molecular Formula C29H46O4
IUPAC Name*
(3S,4S,9R,10R,13R,14R,17R)-3,4-dihydroxy-17-[(2R)-7-methoxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
SMILES
C[C@H](CCC(=C)C(C)COC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)C4[C@@]3(CC[C@@H]([C@H]4O)O)C)C
InChI
InChI=1S/C29H46O4/c1-17(19(3)16-33-6)7-8-18(2)21-9-10-22-20-15-25(31)26-27(32)24(30)12-14-29(26,5)23(20)11-13-28(21,22)4/h15,18-19,21-24,26-27,30,32H,1,7-14,16H2,2-6H3/t18-,19?,21-,22+,23+,24+,26?,27-,28-,29-/m1/s1
InChIKey
XCLVYKBMNARCLH-NOZAKVEFSA-N
Synonyms
3beta,4alpha-dihydroxy-26-methoxyergosta-7,24(28)-dien-6-one
CAS NA
PubChem CID 138393246
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Bile acids, alcohols and
          • Direct Parent: Dihydroxy bile acids, alc

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: 458.7 ALogp: 5.6
HBD: 2 HBA: 4
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 66.8 Aromatic Rings: 4
Heavy Atoms: 33 QED Weighted: 0.489

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.831 MDCK Permeability: 0.00001720
Pgp-inhibitor: 0.988 Pgp-substrate: 0.012
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.825
30% Bioavailability (F30%): 0.175

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.46 Plasma Protein Binding (PPB): 94.53%
Volume Distribution (VD): 1.086 Fu: 2.13%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.462
CYP2C19-inhibitor: 0.035 CYP2C19-substrate: 0.883
CYP2C9-inhibitor: 0.118 CYP2C9-substrate: 0.115
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.856
CYP3A4-inhibitor: 0.45 CYP3A4-substrate: 0.549

ADMET: Excretion

Clearance (CL): 6.5 Half-life (T1/2): 0.122

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.187
Drug-inuced Liver Injury (DILI): 0.338 AMES Toxicity: 0.021
Rat Oral Acute Toxicity: 0.85 Maximum Recommended Daily Dose: 0.181
Skin Sensitization: 0.182 Carcinogencity: 0.042
Eye Corrosion: 0.004 Eye Irritation: 0.02
Respiratory Toxicity: 0.844
*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
ENC005968 0.560 D0M4WA 0.410
ENC001603 0.560 D0G3SH 0.403
ENC002718 0.458 D03ZTE 0.403
ENC000609 0.403 D0Y7LD 0.352
ENC005630 0.403 D0OR2L 0.341
ENC004735 0.393 D08SVH 0.323
ENC005016 0.372 D0K5WS 0.323
ENC004804 0.370 D0T2PL 0.313
ENC001984 0.370 D02VPX 0.308
ENC005438 0.370 D02ZGI 0.303
*Note: the compound similarity was calculated by RDKIT.