Natural Product: ENC003119

NPs Basic Information

Download MOL File
Name
(1R,2S,4aR,6S,8R,8aS)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
Molecular Formula C18H28O4
IUPAC Name*
(1R,2S,4aR,6S,8R,8aS)-1-(3-hydroxypropanoyl)-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILES
C[C@H]1C[C@H]([C@H]2[C@H](C1)C=C([C@@H]([C@]2(C)C(=O)CCO)C(=O)O)C)C
InChI
InChI=1S/C18H28O4/c1-10-7-11(2)15-13(8-10)9-12(3)16(17(21)22)18(15,4)14(20)5-6-19/h9-11,13,15-16,19H,5-8H2,1-4H3,(H,21,22)/t10-,11+,13+,15-,16+,18+/m0/s1
InChIKey
SFTQDPVLDKOILY-IBHGEBJCSA-N
Synonyms
diplodiatoxin
CAS NA
PubChem CID 100621776
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Keto acids and derivative
        • Subclass: Gamma-keto acids and deri
          • Direct Parent: Gamma-keto acids and deri

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: 308.4 ALogp: 2.3
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 74.6 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.777

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.178 MDCK Permeability: 0.00000801
Pgp-inhibitor: 0.729 Pgp-substrate: 0.643
Human Intestinal Absorption (HIA): 0.179 20% Bioavailability (F20%): 0.19
30% Bioavailability (F30%): 0.022

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.816 Plasma Protein Binding (PPB): 76.25%
Volume Distribution (VD): 0.384 Fu: 20.97%

ADMET: Metabolism

CYP1A2-inhibitor: 0.041 CYP1A2-substrate: 0.306
CYP2C19-inhibitor: 0.027 CYP2C19-substrate: 0.774
CYP2C9-inhibitor: 0.261 CYP2C9-substrate: 0.839
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.143
CYP3A4-inhibitor: 0.069 CYP3A4-substrate: 0.267

ADMET: Excretion

Clearance (CL): 7.25 Half-life (T1/2): 0.938

ADMET: Toxicity

hERG Blockers: 0.031 Human Hepatotoxicity (H-HT): 0.41
Drug-inuced Liver Injury (DILI): 0.955 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.035 Maximum Recommended Daily Dose: 0.019
Skin Sensitization: 0.256 Carcinogencity: 0.11
Eye Corrosion: 0.274 Eye Irritation: 0.846
Respiratory Toxicity: 0.522
*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
ENC003781 0.397 D0E9KA 0.261
ENC003292 0.373 D03IKT 0.255
ENC001954 0.363 D08PIQ 0.248
ENC003792 0.358 D0D4JO 0.243
ENC003775 0.346 D00GOS 0.243
ENC003818 0.324 D0F1EX 0.243
ENC003817 0.324 D03SXE 0.240
ENC004696 0.321 D00XPC 0.237
ENC005218 0.321 D0D2TN 0.236
ENC005182 0.320 D0CZ1Q 0.236
*Note: the compound similarity was calculated by RDKIT.