Natural Product: ENC004472

NPs Basic Information

Download MOL File
Name
(1S,3S,4R,6E,7S,8S,10R,11R,13Z,14R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
Molecular Formula C28H32O8
IUPAC Name*
(1S,3S,4R,6E,7S,8S,10R,11R,13Z,14R)-3,10-dihydroxy-6,13-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-1,4,8,11-tetramethyl-2,9-dioxapentacyclo[8.4.0.03,8.04,14.07,11]tetradecane-5,12-dione
SMILES
C/C=C/C=C/C(=C\1/[C@H]2[C@@]3(C(=O)/C(=C(/C=C/C=C/C)\O)/[C@@H]4[C@](C1=O)([C@]5([C@]2(O[C@]3([C@]4(O5)C)O)C)O)C)C)/O
InChI
InChI=1S/C28H32O8/c1-7-9-11-13-15(29)17-19-23(3)22(32)18(16(30)14-12-10-8-2)20-24(4,21(17)31)28(34)25(19,5)35-27(23,33)26(20,6)36-28/h7-14,19-20,29-30,33-34H,1-6H3/b9-7+,10-8+,13-11+,14-12+,17-15-,18-16+/t19-,20+,23-,24-,25+,26+,27+,28-/m1/s1
InChIKey
OFOUJHGWJJEVMF-JIHTYFLJSA-N
Synonyms
Trichodimerol; DTXSID201045457; 145174-90-9
CAS 145174-90-9
PubChem CID 165365633
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxepanes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxepanes

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: 496.5 ALogp: 2.5
HBD: 4 HBA: 8
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 134.0 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.261

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.393 MDCK Permeability: 0.00004710
Pgp-inhibitor: 0.993 Pgp-substrate: 0.171
Human Intestinal Absorption (HIA): 0.035 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.097

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.957 Plasma Protein Binding (PPB): 79.18%
Volume Distribution (VD): 1.956 Fu: 9.63%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.974
CYP2C19-inhibitor: 0.018 CYP2C19-substrate: 0.781
CYP2C9-inhibitor: 0.032 CYP2C9-substrate: 0.002
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.063
CYP3A4-inhibitor: 0.351 CYP3A4-substrate: 0.939

ADMET: Excretion

Clearance (CL): 6.998 Half-life (T1/2): 0.058

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.441
Drug-inuced Liver Injury (DILI): 0.763 AMES Toxicity: 0.393
Rat Oral Acute Toxicity: 0.858 Maximum Recommended Daily Dose: 0.951
Skin Sensitization: 0.941 Carcinogencity: 0.967
Eye Corrosion: 0.004 Eye Irritation: 0.028
Respiratory Toxicity: 0.984
*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
ENC003709 0.727 D0FG6M 0.214
ENC003762 0.670 D0H2MO 0.186
ENC005987 0.655 D0MY8N 0.184
ENC003500 0.516 D00DKK 0.183
ENC003887 0.504 D0G3PI 0.183
ENC003128 0.492 D02DGU 0.183
ENC005695 0.448 D0E9KA 0.179
ENC003250 0.447 D05QDC 0.176
ENC003886 0.438 D0KR9U 0.171
ENC002144 0.430 D0S7WX 0.168
*Note: the compound similarity was calculated by RDKIT.