Natural Product: ENC005404

NPs Basic Information

Download MOL File
Name
rhizovarin A
Molecular Formula C37H44ClNO8
IUPAC Name*
26-chloro-2,3,19,19-tetramethyl-23-methylidene-12-prop-1-en-2-yl-8,13,18,20-tetraoxa-33-azadecacyclo[27.3.1.02,27.03,24.06,17.07,9.07,14.017,23.021,32.022,30]tritriaconta-1(32),24,26,29-tetraene-6,11,17,21,30-pentol
SMILES
C=C(C)C1OC2CCC3(C)C(O)(CCC4(O)OC5OC(C)(C)C6CC7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8C76O)C43C)C23OC3C1O
InChI
InChI=1S/C37H44ClNO8/c1-15(2)27-26(40)29-37(45-29)22(44-27)8-9-32(6)33(7)28-24-23-20(39-28)14-19(38)17-12-16(3)18-13-21(36(18,43)25(17)23)31(4,5)46-30(24)47-35(33,42)11-10-34(32,37)41/h14,18,21-22,26-27,29-30,39-43H,1,3,8-13H2,2,4-7H3/t18-,21-,22+,26+,27-,29-,30+,32-,33-,34+,35+,36-,37+/m1/s1
InChIKey
XQIBLEBIZKYRNS-KAMINZTDSA-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: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 666.21 ALogp: 4.7
HBD: 5 HBA: 8
Rotatable Bonds: 1 Lipinski's rule of five: Rejected
Polar Surface Area: 136.9 Aromatic Rings: 10
Heavy Atoms: 47 QED Weighted: 0.209

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.172 MDCK Permeability: 0.00001240
Pgp-inhibitor: 0.884 Pgp-substrate: 0.068
Human Intestinal Absorption (HIA): 0.808 20% Bioavailability (F20%): 0.639
30% Bioavailability (F30%): 0.187

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.994 Plasma Protein Binding (PPB): 88.63%
Volume Distribution (VD): 1.951 Fu: 2.74%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.987
CYP2C19-inhibitor: 0.038 CYP2C19-substrate: 0.78
CYP2C9-inhibitor: 0.111 CYP2C9-substrate: 0.087
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.356
CYP3A4-inhibitor: 0.504 CYP3A4-substrate: 0.916

ADMET: Excretion

Clearance (CL): 7.919 Half-life (T1/2): 0.002

ADMET: Toxicity

hERG Blockers: 0.552 Human Hepatotoxicity (H-HT): 0.312
Drug-inuced Liver Injury (DILI): 0.456 AMES Toxicity: 0.036
Rat Oral Acute Toxicity: 0.999 Maximum Recommended Daily Dose: 0.956
Skin Sensitization: 0.075 Carcinogencity: 0.958
Eye Corrosion: 0.003 Eye Irritation: 0.005
Respiratory Toxicity: 0.984
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.