Natural Product: ENC003833

NPs Basic Information

Download MOL File
Name
Rhizovarin E
Molecular Formula C39H51NO5
IUPAC Name*
(2S,3R,6R,8R,9S,10R,12S,13S,16R,17S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-prop-1-en-2-yl-11-oxa-31-azanonacyclo[16.13.0.02,16.03,13.06,12.010,12.019,30.020,27.021,24]hentriaconta-1(18),19(30),20(27),28-tetraene-9,13-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)[C@@H](C6=C4NC7=C6C8=C(CC(=C)[C@@H]9[C@H]8[C@H](C9)C(C)(C)O)C=C7)OC)C)C
InChI
InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3/t21-,22-,23-,24+,25+,28+,31+,32+,34-,36-,37-,38+,39+/m1/s1
InChIKey
ULAVCJKSVMEGQI-GSHAFRTFSA-N
Synonyms
Rhizovarin E
CAS NA
PubChem CID 139589622
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Tetralins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Tetralins

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: 613.8 ALogp: 5.0
HBD: 4 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 98.2 Aromatic Rings: 9
Heavy Atoms: 45 QED Weighted: 0.239

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.373 MDCK Permeability: 0.00000849
Pgp-inhibitor: 0.934 Pgp-substrate: 0.997
Human Intestinal Absorption (HIA): 0.047 20% Bioavailability (F20%): 0.787
30% Bioavailability (F30%): 0.739

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.922 Plasma Protein Binding (PPB): 89.68%
Volume Distribution (VD): 1.981 Fu: 5.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.022 CYP1A2-substrate: 0.963
CYP2C19-inhibitor: 0.032 CYP2C19-substrate: 0.76
CYP2C9-inhibitor: 0.145 CYP2C9-substrate: 0.067
CYP2D6-inhibitor: 0.016 CYP2D6-substrate: 0.169
CYP3A4-inhibitor: 0.755 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 7.724 Half-life (T1/2): 0.023

ADMET: Toxicity

hERG Blockers: 0.967 Human Hepatotoxicity (H-HT): 0.577
Drug-inuced Liver Injury (DILI): 0.656 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.977 Maximum Recommended Daily Dose: 0.977
Skin Sensitization: 0.147 Carcinogencity: 0.907
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.987
*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
ENC001499 0.616 D06AWE 0.239
ENC003330 0.579 D0H2JP 0.239
ENC001508 0.528 D06AEO 0.219
ENC001486 0.525 D0KR9U 0.218
ENC001507 0.509 D0I2SD 0.215
ENC003834 0.486 D02IQY 0.215
ENC003329 0.466 D04RYU 0.213
ENC001891 0.450 D0X7XG 0.212
ENC003453 0.438 D0M4WA 0.212
ENC003929 0.412 D0J1ML 0.212
*Note: the compound similarity was calculated by RDKIT.