Natural Product: ENC003832

NPs Basic Information

Download MOL File
Name
Rhizovarin D
Molecular Formula C38H51NO5
IUPAC Name*
(1S,2R,5R,7R,8R,11R,14S)-8,11-dihydroxy-18-[(1S,2S,4S)-2-(2-hydroxypropan-2-yl)-4-prop-1-en-2-ylcyclobutyl]-1,2-dimethyl-7-prop-1-en-2-yl-23-azapentacyclo[12.10.0.02,11.05,10.017,22]tetracosa-9,17,19,21-tetraene-16,24-dione
SMILES
CC(=C)[C@H]1C[C@H]2CC[C@@]3([C@@]4([C@@H](CC[C@]3(C2=C[C@H]1O)O)CC(=O)C5=C(C=CC=C5NC4=O)[C@H]6[C@H](C[C@@H]6C(C)(C)O)C(=C)C)C)C
InChI
InChI=1S/C38H51NO5/c1-20(2)25-16-22-12-14-36(7)37(8)23(13-15-38(36,44)27(22)19-30(25)40)17-31(41)33-24(10-9-11-29(33)39-34(37)42)32-26(21(3)4)18-28(32)35(5,6)43/h9-11,19,22-23,25-26,28,30,32,40,43-44H,1,3,12-18H2,2,4-8H3,(H,39,42)/t22-,23+,25-,26-,28+,30-,32+,36-,37-,38-/m1/s1
InChIKey
AFDVDYAFHXSLEK-OPQRZYFNSA-N
Synonyms
Rhizovarin D
CAS NA
PubChem CID 139589621
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Aryl alkyl ketones

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: 601.8 ALogp: 5.1
HBD: 4 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 107.0 Aromatic Rings: 6
Heavy Atoms: 44 QED Weighted: 0.289

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.802 MDCK Permeability: 0.00001370
Pgp-inhibitor: 0.999 Pgp-substrate: 0.857
Human Intestinal Absorption (HIA): 0.343 20% Bioavailability (F20%): 0.933
30% Bioavailability (F30%): 0.049

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.337 Plasma Protein Binding (PPB): 86.93%
Volume Distribution (VD): 1.806 Fu: 5.37%

ADMET: Metabolism

CYP1A2-inhibitor: 0.027 CYP1A2-substrate: 0.729
CYP2C19-inhibitor: 0.219 CYP2C19-substrate: 0.792
CYP2C9-inhibitor: 0.553 CYP2C9-substrate: 0.063
CYP2D6-inhibitor: 0.018 CYP2D6-substrate: 0.092
CYP3A4-inhibitor: 0.946 CYP3A4-substrate: 0.892

ADMET: Excretion

Clearance (CL): 8.612 Half-life (T1/2): 0.01

ADMET: Toxicity

hERG Blockers: 0.711 Human Hepatotoxicity (H-HT): 0.528
Drug-inuced Liver Injury (DILI): 0.423 AMES Toxicity: 0.024
Rat Oral Acute Toxicity: 0.941 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.078 Carcinogencity: 0.865
Eye Corrosion: 0.003 Eye Irritation: 0.009
Respiratory Toxicity: 0.945
*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
ENC003330 0.478 D02IQY 0.259
ENC003329 0.472 D0I2SD 0.238
ENC003833 0.397 D06AEO 0.234
ENC000836 0.377 D0W2EK 0.231
ENC001492 0.367 D0V4WD 0.231
ENC001486 0.356 D04SFH 0.230
ENC005406 0.355 D04GJN 0.230
ENC002746 0.351 D0F7NQ 0.227
ENC003834 0.348 D0Q6NZ 0.225
ENC003660 0.338 D0X7XG 0.225
*Note: the compound similarity was calculated by RDKIT.