Natural Product: ENC003207

NPs Basic Information

Download MOL File
Name
Alterporriol S
Molecular Formula C32H30O14
IUPAC Name*
(1S,2S,3R,4S)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-1-[(1S,2S,3R,4S)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-9,10-dioxo-2,4-dihydro-1H-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(=C3)OC)O)[C@@H]4[C@@H]([C@@]([C@H](C5=C4C(=O)C6=C(C5=O)C=C(C=C6O)OC)O)(C)O)O)O)O
InChI
InChI=1S/C32H30O14/c1-31(43)27(39)19(17-21(29(31)41)23(35)11-5-9(45-3)7-13(33)15(11)25(17)37)20-18-22(30(42)32(2,44)28(20)40)24(36)12-6-10(46-4)8-14(34)16(12)26(18)38/h5-8,19-20,27-30,33-34,39-44H,1-4H3/t19-,20-,27+,28+,29+,30+,31-,32-/m1/s1
InChIKey
WWOFACZMDGHQHR-WCKLBEMYSA-N
Synonyms
Alterporriol S; (1S,1'S,2R,2'R,3S,3'S,4S,4'S)-1,1',2,2',3,3',5,5'-Octahydroxy-7,7'-dimethoxy-2,2'-dimethyl-1,1',2,2',3,3',4,4'-octahydro-4,4'-bi(anthracene)-9,9',10,10'-tetraone
CAS NA
PubChem CID 101905339
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Phenylpropanoids and poly
      • Class: Tannins
        • Subclass: Hydrolyzable tannins
          • Direct Parent: Hydrolyzable tannins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

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

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 638.6 ALogp: -1.1
HBD: 8 HBA: 14
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 249.0 Aromatic Rings: 6
Heavy Atoms: 46 QED Weighted: 0.217

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.632 MDCK Permeability: 0.00000620
Pgp-inhibitor: 0.145 Pgp-substrate: 0.033
Human Intestinal Absorption (HIA): 0.991 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 87.42%
Volume Distribution (VD): 0.526 Fu: 22.19%

ADMET: Metabolism

CYP1A2-inhibitor: 0.241 CYP1A2-substrate: 0.821
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.057
CYP2C9-inhibitor: 0.082 CYP2C9-substrate: 0.225
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.147
CYP3A4-inhibitor: 0.063 CYP3A4-substrate: 0.041

ADMET: Excretion

Clearance (CL): 2.17 Half-life (T1/2): 0.284

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.073
Drug-inuced Liver Injury (DILI): 0.972 AMES Toxicity: 0.3
Rat Oral Acute Toxicity: 0.006 Maximum Recommended Daily Dose: 0.095
Skin Sensitization: 0.937 Carcinogencity: 0.005
Eye Corrosion: 0.003 Eye Irritation: 0.114
Respiratory Toxicity: 0.031
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC000995 0.590 D09LBS 0.259
ENC005223 0.571 D0Z2LG 0.259
ENC002596 0.513 D0I9HF 0.257
ENC005390 0.513 D01XWG 0.250
ENC000911 0.513 D07VLY 0.246
ENC000947 0.513 D0C9XJ 0.246
ENC004265 0.475 D0J2NK 0.246
ENC000783 0.468 D0T5XN 0.239
ENC004266 0.457 D01UBX 0.238
ENC003729 0.446 D01XDL 0.236
*Note: the compound similarity was calculated by RDKIT.