Natural Product: ENC003831

NPs Basic Information

Download MOL File
Name
Rhizovarin C
Molecular Formula C38H47NO7
IUPAC Name*
(1S,3S,7S,9R,10S,11R,16S,17S,26R,28S,29R)-3-methoxy-16,17,34,34-tetramethyl-25-methylidene-11-prop-1-en-2-yl-2,8,12,33-tetraoxa-19-azadecacyclo[26.4.2.03,17.06,16.07,9.07,13.018,32.020,31.023,30.026,29]tetratriaconta-18(32),20(31),21,23(30)-tetraene-10,29-diol
SMILES
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@]3(O2)C4CC[C@]5([C@@]([C@]4(CCC3O1)C)(C6=C7[C@H](O5)OC([C@H]8C[C@H]9[C@@]8(C1=C(CC9=C)C=CC(=C71)N6)O)(C)C)C)OC)O
InChI
InChI=1S/C38H47NO7/c1-17(2)29-28(40)31-38(44-31)22-11-14-36(42-8)35(7,34(22,6)13-12-24(38)43-29)30-26-25-21(39-30)10-9-19-15-18(3)20-16-23(37(20,41)27(19)25)33(4,5)45-32(26)46-36/h9-10,20,22-24,28-29,31-32,39-41H,1,3,11-16H2,2,4-8H3/t20-,22?,23-,24?,28+,29-,31-,32+,34+,35-,36+,37-,38+/m1/s1
InChIKey
SNWHIFFDXXXGBE-GKCNSDJDSA-N
Synonyms
Rhizovarin C
CAS NA
PubChem CID 139589620
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 629.8 ALogp: 4.0
HBD: 3 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Rejected
Polar Surface Area: 106.0 Aromatic Rings: 10
Heavy Atoms: 46 QED Weighted: 0.286

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.281 MDCK Permeability: 0.00000985
Pgp-inhibitor: 0.996 Pgp-substrate: 0.991
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.208

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.933 Plasma Protein Binding (PPB): 86.10%
Volume Distribution (VD): 2.191 Fu: 4.06%

ADMET: Metabolism

CYP1A2-inhibitor: 0.013 CYP1A2-substrate: 0.994
CYP2C19-inhibitor: 0.116 CYP2C19-substrate: 0.823
CYP2C9-inhibitor: 0.246 CYP2C9-substrate: 0.037
CYP2D6-inhibitor: 0.022 CYP2D6-substrate: 0.687
CYP3A4-inhibitor: 0.88 CYP3A4-substrate: 0.914

ADMET: Excretion

Clearance (CL): 7.897 Half-life (T1/2): 0.024

ADMET: Toxicity

hERG Blockers: 0.913 Human Hepatotoxicity (H-HT): 0.978
Drug-inuced Liver Injury (DILI): 0.873 AMES Toxicity: 0.218
Rat Oral Acute Toxicity: 0.976 Maximum Recommended Daily Dose: 0.991
Skin Sensitization: 0.563 Carcinogencity: 0.881
Eye Corrosion: 0.003 Eye Irritation: 0.011
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:

*Note: the compound similarity was calculated by RDKIT.