Natural Product: ENC006083

NPs Basic Information

Download MOL File
Name
Caspicaiene
Molecular Formula C27H34O9
IUPAC Name*
(15-acetyloxy-13-hydroxy-9,9,14,16,19-pentamethyl-18-methylidene-4,10-dioxo-5,6-dioxapentacyclo[12.6.0.01,7.03,16.09,14]icos-11-en-8-yl)acetate
SMILES
C=C1CC23C4OOC(=O)C2C1(C)C(OC(C)=O)C(O)C3(C)C1(C)C=CC(=O)C(C)(C)C1C4OC(C)=O
InChI
InChI=1S/C27H34O9/c1-12-11-27-18-22(32)36-35-20(27)16(33-13(2)28)17-23(4,5)15(30)9-10-24(17,6)26(27,8)19(31)21(25(12,18)7)34-14(3)29/h9-10,16-21,31H,1,11H2,2-8H3/t16-,17?,18?,19?,20?,21+,24-,25?,26-,27?/m1/s1
InChIKey
KUVWFENIBLGCNF-APKODVJJSA-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: Diterpenoids
          • Direct Parent: Kaurane diterpenoids

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: 502.56 ALogp: 2.5
HBD: 1 HBA: 9
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 125.4 Aromatic Rings: 5
Heavy Atoms: 36 QED Weighted: 0.344

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.302 MDCK Permeability: 0.00002520
Pgp-inhibitor: 0.997 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.857 20% Bioavailability (F20%): 0.943
30% Bioavailability (F30%): 0.213

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.732 Plasma Protein Binding (PPB): 40.42%
Volume Distribution (VD): 0.583 Fu: 56.66%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.121
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.706
CYP2C9-inhibitor: 0.023 CYP2C9-substrate: 0.057
CYP2D6-inhibitor: 0.04 CYP2D6-substrate: 0.069
CYP3A4-inhibitor: 0.612 CYP3A4-substrate: 0.475

ADMET: Excretion

Clearance (CL): 3.237 Half-life (T1/2): 0.036

ADMET: Toxicity

hERG Blockers: 0.009 Human Hepatotoxicity (H-HT): 0.118
Drug-inuced Liver Injury (DILI): 0.098 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.957 Maximum Recommended Daily Dose: 0.886
Skin Sensitization: 0.021 Carcinogencity: 0.397
Eye Corrosion: 0.003 Eye Irritation: 0.024
Respiratory Toxicity: 0.959
*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
ENC005316 0.349 D0H2MO 0.329
ENC003179 0.349 D03ZZK 0.277
ENC003159 0.349 D0G7KJ 0.270
ENC004311 0.344 D0OL7F 0.260
ENC003163 0.322 D09SIK 0.250
ENC002259 0.316 D08BDT 0.245
ENC006041 0.314 D09WYX 0.245
ENC003776 0.314 D0E9KA 0.238
ENC005315 0.313 D02QJH 0.231
ENC005188 0.308 D01ZOG 0.231
*Note: the compound similarity was calculated by RDKIT.