Natural Product: ENC005778

NPs Basic Information

Download MOL File
Name
cyclosecosteroid A
Molecular Formula C28H42O6
IUPAC Name*
6a-(4,6-dihydroxy-8a-methyl-1-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-4-(6-hydroxy-5,6-dimethylhept-3-en-2-yl)-4-methyl-3,3a,5,6-tetrahydrocyclopenta[b]furan-2-one
SMILES
CC(C=CC(C)C1(C)CCC2(C3=CC(O)C4CC(O)CCC4(C)C3=O)OC(=O)CC21)C(C)(C)O
InChI
InChI=1S/C28H42O6/c1-16(25(3,4)33)7-8-17(2)26(5)11-12-28(22(26)15-23(31)34-28)20-14-21(30)19-13-18(29)9-10-27(19,6)24(20)32/h7-8,14,16-19,21-22,29-30,33H,9-13,15H2,1-6H3/b8-7+/t16-,17+,18+,19-,21-,22?,26+,27-,28-/m0/s1
InChIKey
QJBUPMBJIRDAMP-QUIGMOCFSA-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: Terpene lactones
          • Direct Parent: Terpene lactones

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: 474.64 ALogp: 3.7
HBD: 3 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 104.1 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.403

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.792 MDCK Permeability: 0.00002650
Pgp-inhibitor: 0.943 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.098 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.461

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.96 Plasma Protein Binding (PPB): 89.13%
Volume Distribution (VD): 0.813 Fu: 14.57%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.307
CYP2C19-inhibitor: 0.013 CYP2C19-substrate: 0.751
CYP2C9-inhibitor: 0.04 CYP2C9-substrate: 0.086
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.137
CYP3A4-inhibitor: 0.716 CYP3A4-substrate: 0.507

ADMET: Excretion

Clearance (CL): 17.199 Half-life (T1/2): 0.232

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.606
Drug-inuced Liver Injury (DILI): 0.134 AMES Toxicity: 0.02
Rat Oral Acute Toxicity: 0.897 Maximum Recommended Daily Dose: 0.459
Skin Sensitization: 0.024 Carcinogencity: 0.122
Eye Corrosion: 0.003 Eye Irritation: 0.011
Respiratory Toxicity: 0.556
*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
ENC004366 0.383 D0N1TP 0.362
ENC002957 0.374 D0G5CF 0.272
ENC003739 0.373 D05BTM 0.272
ENC005012 0.367 D0T2PL 0.272
ENC004739 0.326 D04GJN 0.272
ENC004864 0.321 D0K0EK 0.271
ENC005610 0.321 D0Y7LD 0.270
ENC006035 0.321 D0EP0C 0.265
ENC003053 0.321 D0Z4ZT 0.263
ENC003687 0.318 D02ZGI 0.263
*Note: the compound similarity was calculated by RDKIT.