Natural Product: ENC004570

NPs Basic Information

Download MOL File
Name
Bipolacochlioquinone A
Molecular Formula C32H48O7
IUPAC Name*
[2-[6-(2-hydroxypropan-2-yl)-3,11,14-trimethyl-7,12,18,20-tetraoxapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-13,15,17(21)-trien-15-yl]-4-methylhexan-3-yl]acetate
SMILES
CCC(C)C(OC(C)=O)C(C)c1cc2c3c(c1C)OC1(C)CCC4OC(C(C)(C)O)CCC4(C)C1C3OCO2
InChI
InChI=1S/C32H48O7/c1-10-17(2)26(37-20(5)33)18(3)21-15-22-25-27(19(21)4)39-32(9)14-12-24-31(8,29(32)28(25)36-16-35-22)13-11-23(38-24)30(6,7)34/h15,17-18,23-24,26,28-29,34H,10-14,16H2,1-9H3/t17-,18-,23+,24+,26+,28+,29+,31-,32+/m0/s1
InChIKey
GNBNFERUAIVQSQ-ZROGDPERSA-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: Benzopyrans
        • Subclass: 1-benzopyrans
          • Direct Parent: Xanthenes

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: 544.73 ALogp: 6.4
HBD: 1 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 83.5 Aromatic Rings: 5
Heavy Atoms: 39 QED Weighted: 0.418

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.937 MDCK Permeability: 0.00001260
Pgp-inhibitor: 0.998 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.014
30% Bioavailability (F30%): 0.661

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.26 Plasma Protein Binding (PPB): 98.68%
Volume Distribution (VD): 1.56 Fu: 2.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.008 CYP1A2-substrate: 0.745
CYP2C19-inhibitor: 0.049 CYP2C19-substrate: 0.951
CYP2C9-inhibitor: 0.092 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.129
CYP3A4-inhibitor: 0.45 CYP3A4-substrate: 0.888

ADMET: Excretion

Clearance (CL): 6.828 Half-life (T1/2): 0.028

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.602
Drug-inuced Liver Injury (DILI): 0.282 AMES Toxicity: 0.061
Rat Oral Acute Toxicity: 0.803 Maximum Recommended Daily Dose: 0.751
Skin Sensitization: 0.035 Carcinogencity: 0.032
Eye Corrosion: 0.003 Eye Irritation: 0.012
Respiratory Toxicity: 0.693
*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.