Natural Product: ENC003834

NPs Basic Information

Download MOL File
Name
Rhizovarin F
Molecular Formula C28H35NO3
IUPAC Name*
(1S,2R,5R,7R,8S,9R,11S,12S,15S)-1,2-dimethyl-7-prop-1-en-2-yl-10-oxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES
CC(=C)[C@H]1C[C@H]2CC[C@@]3([C@@]4([C@@H](CC[C@]3([C@@]25[C@@H]([C@H]1O)O5)O)CC6=C4NC7=CC=CC=C67)C)C
InChI
InChI=1S/C28H35NO3/c1-15(2)19-14-17-9-11-25(3)26(4)16(10-12-27(25,31)28(17)24(32-28)22(19)30)13-20-18-7-5-6-8-21(18)29-23(20)26/h5-8,16-17,19,22,24,29-31H,1,9-14H2,2-4H3/t16-,17+,19+,22-,24+,25+,26+,27-,28-/m0/s1
InChIKey
WZVVIQCDVXFOSY-BKAQLUAGSA-N
Synonyms
Rhizovarin F
CAS NA
PubChem CID 139589623
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Indoles and derivatives
        • Subclass: Indoles
          • Direct Parent: 3-alkylindoles

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: 433.6 ALogp: 4.7
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 68.8 Aromatic Rings: 7
Heavy Atoms: 32 QED Weighted: 0.433

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.158 MDCK Permeability: 0.00001760
Pgp-inhibitor: 0.134 Pgp-substrate: 0.992
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.159
30% Bioavailability (F30%): 0.819

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.761 Plasma Protein Binding (PPB): 94.00%
Volume Distribution (VD): 1.469 Fu: 2.85%

ADMET: Metabolism

CYP1A2-inhibitor: 0.746 CYP1A2-substrate: 0.889
CYP2C19-inhibitor: 0.458 CYP2C19-substrate: 0.839
CYP2C9-inhibitor: 0.35 CYP2C9-substrate: 0.103
CYP2D6-inhibitor: 0.227 CYP2D6-substrate: 0.674
CYP3A4-inhibitor: 0.883 CYP3A4-substrate: 0.743

ADMET: Excretion

Clearance (CL): 10.679 Half-life (T1/2): 0.115

ADMET: Toxicity

hERG Blockers: 0.875 Human Hepatotoxicity (H-HT): 0.867
Drug-inuced Liver Injury (DILI): 0.067 AMES Toxicity: 0.009
Rat Oral Acute Toxicity: 0.879 Maximum Recommended Daily Dose: 0.962
Skin Sensitization: 0.267 Carcinogencity: 0.886
Eye Corrosion: 0.023 Eye Irritation: 0.079
Respiratory Toxicity: 0.982
*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
ENC001966 0.685 D0H4JM 0.331
ENC002013 0.576 D0U7GP 0.279
ENC003930 0.546 D01JGV 0.279
ENC003931 0.546 D06AEO 0.248
ENC003787 0.543 D0K0KH 0.248
ENC000836 0.504 D04RLY 0.245
ENC004710 0.492 D08UGJ 0.242
ENC003833 0.486 D02STN 0.241
ENC003929 0.485 D0OT9S 0.239
ENC001492 0.484 D0P0HT 0.237
*Note: the compound similarity was calculated by RDKIT.