Natural Product: ENC002765

NPs Basic Information

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Name
Neobulgarone G
Molecular Formula C32H24Cl2O9
IUPAC Name*
(10S)-4-chloro-10-[(9S)-1-chloro-2,4-dihydroxy-7-(hydroxymethyl)-5-methoxy-10-oxo-9H-anthracen-9-yl]-1,3-dihydroxy-8-methoxy-6-methyl-10H-anthracen-9-one
SMILES
CC1=CC2=C(C(=C1)OC)C(=O)C3=C([C@H]2[C@H]4C5=C(C(=CC(=C5)CO)OC)C(=O)C6=C4C(=C(C=C6O)O)Cl)C(=C(C=C3O)O)Cl
InChI
InChI=1S/C32H24Cl2O9/c1-11-4-13-21(19(5-11)42-2)31(40)25-15(36)8-17(38)29(33)27(25)23(13)24-14-6-12(10-35)7-20(43-3)22(14)32(41)26-16(37)9-18(39)30(34)28(24)26/h4-9,23-24,35-39H,10H2,1-3H3/t23-,24-/m1/s1
InChIKey
MQMWBFUKNWTRJV-DNQXCXABSA-N
Synonyms
Neobulgarone G; CHEMBL1643636
CAS NA
PubChem CID 53317590
ChEMBL ID CHEMBL1643636
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracenes

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: 623.4 ALogp: 6.4
HBD: 5 HBA: 9
Rotatable Bonds: 4 Lipinski's rule of five: Rejected
Polar Surface Area: 154.0 Aromatic Rings: 6
Heavy Atoms: 43 QED Weighted: 0.189

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.734 MDCK Permeability: 0.00000779
Pgp-inhibitor: 0.137 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.97 20% Bioavailability (F20%): 0.004
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0 Plasma Protein Binding (PPB): 95.17%
Volume Distribution (VD): 0.292 Fu: 12.73%

ADMET: Metabolism

CYP1A2-inhibitor: 0.702 CYP1A2-substrate: 0.555
CYP2C19-inhibitor: 0.175 CYP2C19-substrate: 0.051
CYP2C9-inhibitor: 0.607 CYP2C9-substrate: 0.801
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.279
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.056

ADMET: Excretion

Clearance (CL): 4.681 Half-life (T1/2): 0.364

ADMET: Toxicity

hERG Blockers: 0.005 Human Hepatotoxicity (H-HT): 0.033
Drug-inuced Liver Injury (DILI): 0.982 AMES Toxicity: 0.18
Rat Oral Acute Toxicity: 0.034 Maximum Recommended Daily Dose: 0.964
Skin Sensitization: 0.911 Carcinogencity: 0.022
Eye Corrosion: 0.003 Eye Irritation: 0.926
Respiratory Toxicity: 0.094
*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.