Natural Product: ENC003638

NPs Basic Information

Download MOL File
Name
(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
Molecular Formula C28H40O6
IUPAC Name*
(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
SMILES
CC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@](C3C2)(CC[C@@H](O4)C(C)(C)O)C)C
InChI
InChI=1S/C28H40O6/c1-8-15(2)23(30)16(3)17-13-19(29)18-14-20-27(6)11-9-21(26(4,5)32)33-22(27)10-12-28(20,7)34-25(18)24(17)31/h13,15-16,20-22,32H,8-12,14H2,1-7H3/t15-,16-,20?,21+,22+,27+,28+/m0/s1
InChIKey
NTPNSKLZWVYKGK-DMBAJPFZSA-N
Synonyms
COCHLIOQUINONE B
CAS NA
PubChem CID 139584864
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxanes

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: 472.6 ALogp: 3.9
HBD: 1 HBA: 6
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 89.9 Aromatic Rings: 4
Heavy Atoms: 34 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.731 MDCK Permeability: 0.00002150
Pgp-inhibitor: 0.88 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.221
30% Bioavailability (F30%): 0.172

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.239 Plasma Protein Binding (PPB): 99.51%
Volume Distribution (VD): 1.363 Fu: 1.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.864
CYP2C19-inhibitor: 0.106 CYP2C19-substrate: 0.691
CYP2C9-inhibitor: 0.343 CYP2C9-substrate: 0.735
CYP2D6-inhibitor: 0.448 CYP2D6-substrate: 0.219
CYP3A4-inhibitor: 0.413 CYP3A4-substrate: 0.616

ADMET: Excretion

Clearance (CL): 2.467 Half-life (T1/2): 0.375

ADMET: Toxicity

hERG Blockers: 0.051 Human Hepatotoxicity (H-HT): 0.616
Drug-inuced Liver Injury (DILI): 0.031 AMES Toxicity: 0.011
Rat Oral Acute Toxicity: 0.644 Maximum Recommended Daily Dose: 0.919
Skin Sensitization: 0.733 Carcinogencity: 0.02
Eye Corrosion: 0.003 Eye Irritation: 0.243
Respiratory Toxicity: 0.195
*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
ENC003007 0.786 D0W5LS 0.272
ENC003011 0.784 D04ATM 0.260
ENC002674 0.769 D0F2AK 0.254
ENC004572 0.712 D0Y7LD 0.252
ENC002182 0.712 D01CKY 0.250
ENC005797 0.670 D0Q4SD 0.250
ENC002924 0.614 D0EP0C 0.246
ENC000943 0.600 D0IX6I 0.246
ENC003006 0.586 D0C7JF 0.244
ENC004573 0.580 D02IQY 0.243
*Note: the compound similarity was calculated by RDKIT.