Natural Product: ENC002983

NPs Basic Information

Download MOL File
Name
Ophiobolin P
Molecular Formula C25H36O4
IUPAC Name*
(1S,3R,6R,7S,9E,13R,15R,16R)-13,15-dihydroxy-3,15-dimethyl-6-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILES
C[C@@H](/C=C\C=C(C)C)[C@H]1CC[C@]2([C@H]1C/C=C/3\[C@H]4[C@H](C2)[C@](C[C@]4(OC3=O)O)(C)O)C
InChI
InChI=1S/C25H36O4/c1-15(2)7-6-8-16(3)17-11-12-23(4)13-20-21-18(9-10-19(17)23)22(26)29-25(21,28)14-24(20,5)27/h6-9,16-17,19-21,27-28H,10-14H2,1-5H3/b8-6-,18-9+/t16-,17+,19-,20-,21-,23+,24+,25+/m0/s1
InChIKey
KNMOPFLBPXTWRO-UERVZAPGSA-N
Synonyms
CHEMBL4171012; Ophiobolin P; BDBM50523086
CAS NA
PubChem CID 73388106
ChEMBL ID CHEMBL4171012
*Note: the IUPAC Name was collected from PubChem.
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: 400.5 ALogp: 5.1
HBD: 2 HBA: 4
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 4
Heavy Atoms: 29 QED Weighted: 0.516

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.632 MDCK Permeability: 0.00001970
Pgp-inhibitor: 0.997 Pgp-substrate: 0.009
Human Intestinal Absorption (HIA): 0.179 20% Bioavailability (F20%): 0.942
30% Bioavailability (F30%): 0.939

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.062 Plasma Protein Binding (PPB): 97.11%
Volume Distribution (VD): 1.973 Fu: 2.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.096 CYP1A2-substrate: 0.549
CYP2C19-inhibitor: 0.605 CYP2C19-substrate: 0.846
CYP2C9-inhibitor: 0.784 CYP2C9-substrate: 0.086
CYP2D6-inhibitor: 0.386 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.932 CYP3A4-substrate: 0.578

ADMET: Excretion

Clearance (CL): 9.425 Half-life (T1/2): 0.293

ADMET: Toxicity

hERG Blockers: 0.312 Human Hepatotoxicity (H-HT): 0.626
Drug-inuced Liver Injury (DILI): 0.387 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.039 Maximum Recommended Daily Dose: 0.93
Skin Sensitization: 0.966 Carcinogencity: 0.07
Eye Corrosion: 0.026 Eye Irritation: 0.431
Respiratory Toxicity: 0.945
*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
ENC003783 0.632 D0P0HT 0.269
ENC002000 0.632 D0I2SD 0.267
ENC005803 0.530 D04GJN 0.256
ENC003251 0.515 D0L2LS 0.252
ENC005047 0.463 D06AEO 0.250
ENC003687 0.459 D0Q6NZ 0.250
ENC002981 0.389 D04SFH 0.246
ENC004491 0.383 D0B4RU 0.243
ENC003209 0.371 D0K0EK 0.243
ENC003777 0.368 D0KR5B 0.240
*Note: the compound similarity was calculated by RDKIT.