Natural Product: ENC000995

NPs Basic Information

Download MOL File
Name
Alterporriol E
Molecular Formula C32H30O16
IUPAC Name*
(1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
SMILES
C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3C4=C(C=C(C5=C4C(=O)C6=C(C5=O)[C@@H]([C@H]([C@@]([C@@H]6O)(C)O)O)O)O)OC)OC)O)O)O)O
InChI
InChI=1S/C32H30O16/c1-31(45)27(41)19-17(25(39)29(31)43)21(35)11-7(33)5-9(47-3)13(15(11)23(19)37)14-10(48-4)6-8(34)12-16(14)24(38)20-18(22(12)36)26(40)30(44)32(2,46)28(20)42/h5-6,25-30,33-34,39-46H,1-4H3/t25-,26-,27+,28+,29+,30+,31-,32-/m0/s1
InChIKey
IXBPWSPJMNOFJJ-KNEUHGCLSA-N
Synonyms
Alterporriol E; Alterporriol D; 119644-07-4; 119718-06-8; (1S,2R,3S,4R)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-5-[(5S,6R,7S,8R)-4,5,6,7,8-pentahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione; SCHEMBL23522462; DTXSID40923062; CHEBI:192405; 4,4',5,5',6,6',7,7',8,8'-Decahydroxy-2,2'-dimethoxy-7,7'-dimethyl-5,5',6,6',7,7',8,8'-octahydro[1,1'-bianthracene]-9,9',10,10'-tetrone
CAS 119644-07-4
PubChem CID 195315
ChEMBL ID CHEMBL3335041
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: Anthraquinones
          • Direct Parent: Hydroxyanthraquinones

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Physi-Chem Properties

Molecular Weight: 670.6 ALogp: -3.0
HBD: 10 HBA: 16
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 289.0 Aromatic Rings: 6
Heavy Atoms: 48 QED Weighted: 0.176

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.642 MDCK Permeability: 0.00000406
Pgp-inhibitor: 0.116 Pgp-substrate: 0.972
Human Intestinal Absorption (HIA): 0.998 20% Bioavailability (F20%): 0.02
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.004 Plasma Protein Binding (PPB): 80.12%
Volume Distribution (VD): 0.838 Fu: 25.96%

ADMET: Metabolism

CYP1A2-inhibitor: 0.059 CYP1A2-substrate: 0.389
CYP2C19-inhibitor: 0.004 CYP2C19-substrate: 0.052
CYP2C9-inhibitor: 0.01 CYP2C9-substrate: 0.135
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.113
CYP3A4-inhibitor: 0.013 CYP3A4-substrate: 0.007

ADMET: Excretion

Clearance (CL): 1.031 Half-life (T1/2): 0.372

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.013
Drug-inuced Liver Injury (DILI): 0.976 AMES Toxicity: 0.203
Rat Oral Acute Toxicity: 0 Maximum Recommended Daily Dose: 0.003
Skin Sensitization: 0.067 Carcinogencity: 0.001
Eye Corrosion: 0.003 Eye Irritation: 0.04
Respiratory Toxicity: 0.006
*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.