Natural Product: ENC005681

NPs Basic Information

Download MOL File
Name
Bipolarisorokin M
Molecular Formula C33H48O5
IUPAC Name*
(7-formyl-1,6-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)methyl4-(6-formyl-1,7-dimethyl-4-propan-2-yl-8-bicyclo[3.2.1]oct-6-enyl)-2-hydroxybut-3-enoate
SMILES
CC1=C(C=O)C2C(C(C)C)CCC1(C)C2C=CC(O)C(=O)OCC1C2C(C=O)=C(C)C1(C)CCC2C(C)C
InChI
InChI=1S/C33H48O5/c1-18(2)22-11-13-32(7)20(5)24(15-34)29(22)26(32)9-10-28(36)31(37)38-17-27-30-23(19(3)4)12-14-33(27,8)21(6)25(30)16-35/h9-10,15-16,18-19,22-23,26-30,36H,11-14,17H2,1-8H3/b10-9+/t22-,23-,26+,27+,28-,29-,30-,32+,33+/m1/s1
InChIKey
MGHVTOSCVRSWKK-XKIRLSEPSA-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: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 524.74 ALogp: 6.1
HBD: 1 HBA: 5
Rotatable Bonds: 9 Lipinski's rule of five: Rejected
Polar Surface Area: 80.7 Aromatic Rings: 4
Heavy Atoms: 38 QED Weighted: 0.222

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.953 MDCK Permeability: 0.00001380
Pgp-inhibitor: 0.987 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.009 20% Bioavailability (F20%): 0.016
30% Bioavailability (F30%): 0.873

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.03 Plasma Protein Binding (PPB): 97.13%
Volume Distribution (VD): 0.953 Fu: 1.83%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.542
CYP2C19-inhibitor: 0.335 CYP2C19-substrate: 0.959
CYP2C9-inhibitor: 0.271 CYP2C9-substrate: 0.048
CYP2D6-inhibitor: 0.03 CYP2D6-substrate: 0.133
CYP3A4-inhibitor: 0.854 CYP3A4-substrate: 0.908

ADMET: Excretion

Clearance (CL): 8.298 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.017 Human Hepatotoxicity (H-HT): 0.064
Drug-inuced Liver Injury (DILI): 0.271 AMES Toxicity: 0.074
Rat Oral Acute Toxicity: 0.388 Maximum Recommended Daily Dose: 0.808
Skin Sensitization: 0.554 Carcinogencity: 0.374
Eye Corrosion: 0.004 Eye Irritation: 0.02
Respiratory Toxicity: 0.942
*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
ENC005682 0.839 D0G8OC 0.230
ENC005678 0.538 D0G5CF 0.227
ENC005680 0.495 D0Y7LD 0.225
ENC005687 0.436 D06JPB 0.221
ENC005686 0.435 D01CKY 0.213
ENC005679 0.422 D0W5LS 0.211
ENC001779 0.387 D0X4RS 0.207
ENC003555 0.367 D04GJN 0.206
ENC005457 0.322 D04SFH 0.206
ENC002278 0.307 D04ATM 0.204
*Note: the compound similarity was calculated by RDKIT.