Natural Product: ENC003770

NPs Basic Information

Download MOL File
Name
Alterporriol L
Molecular Formula C32H26O12
IUPAC Name*
4,7-dihydroxy-1-methoxy-6-methyl-2-[(6R,7S,8S)-4,6,7,8-tetrahydroxy-1-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C(=CC(=C3C2=O)O)C4=CC(=C5C(=C4OC)C(=O)C6=C(C5=O)C[C@H]([C@]([C@H]6O)(C)O)O)O)OC
InChI
InChI=1S/C32H26O12/c1-10-5-11-12(6-16(10)33)26(38)23-21(25(11)37)17(34)7-13(29(23)43-3)14-8-18(35)22-24(30(14)44-4)28(40)20-15(27(22)39)9-19(36)32(2,42)31(20)41/h5-8,19,31,33-36,41-42H,9H2,1-4H3/t19-,31+,32+/m1/s1
InChIKey
HMIMHGZMSJACHB-YYAADSQRSA-N
Synonyms
Alterporriol L
CAS NA
PubChem CID 139587993
ChEMBL ID NA
*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

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: 602.5 ALogp: 2.5
HBD: 6 HBA: 12
Rotatable Bonds: 3 Lipinski's rule of five: Rejected
Polar Surface Area: 208.0 Aromatic Rings: 6
Heavy Atoms: 44 QED Weighted: 0.2

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -6.271 MDCK Permeability: 0.00000575
Pgp-inhibitor: 0.775 Pgp-substrate: 0.446
Human Intestinal Absorption (HIA): 0.86 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.002 Plasma Protein Binding (PPB): 94.94%
Volume Distribution (VD): 0.362 Fu: 4.69%

ADMET: Metabolism

CYP1A2-inhibitor: 0.25 CYP1A2-substrate: 0.911
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.05
CYP2C9-inhibitor: 0.593 CYP2C9-substrate: 0.143
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.131
CYP3A4-inhibitor: 0.079 CYP3A4-substrate: 0.09

ADMET: Excretion

Clearance (CL): 6.243 Half-life (T1/2): 0.052

ADMET: Toxicity

hERG Blockers: 0.011 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.939 AMES Toxicity: 0.463
Rat Oral Acute Toxicity: 0.032 Maximum Recommended Daily Dose: 0.893
Skin Sensitization: 0.195 Carcinogencity: 0.025
Eye Corrosion: 0.003 Eye Irritation: 0.38
Respiratory Toxicity: 0.024
*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
ENC004850 1.000 D01XWG 0.256
ENC003769 1.000 D07VLY 0.251
ENC003686 1.000 D0C9XJ 0.251
ENC003974 1.000 D0T5XN 0.244
ENC006071 0.812 D01XDL 0.241
ENC003805 0.806 D03RTK 0.240
ENC003610 0.806 D07MGA 0.234
ENC006131 0.718 D0Z2LG 0.231
ENC004851 0.718 D09LBS 0.231
ENC000971 0.718 D06GCK 0.230
*Note: the compound similarity was calculated by RDKIT.