Natural Product: ENC003729

NPs Basic Information

Download MOL File
Name
Alterporriol M
Molecular Formula C32H26O12
IUPAC Name*
4,7-dihydroxy-1-methoxy-6-methyl-2-[(6R,7R,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-ILTAKGHYSA-N
Synonyms
Alterporriol M
CAS NA
PubChem CID 139587206
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: -6.276 MDCK Permeability: 0.00000565
Pgp-inhibitor: 0.735 Pgp-substrate: 0.082
Human Intestinal Absorption (HIA): 0.927 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.001 Plasma Protein Binding (PPB): 96.09%
Volume Distribution (VD): 0.277 Fu: 3.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.215 CYP1A2-substrate: 0.832
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.05
CYP2C9-inhibitor: 0.584 CYP2C9-substrate: 0.163
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.135
CYP3A4-inhibitor: 0.069 CYP3A4-substrate: 0.087

ADMET: Excretion

Clearance (CL): 3.801 Half-life (T1/2): 0.105

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.042
Drug-inuced Liver Injury (DILI): 0.958 AMES Toxicity: 0.512
Rat Oral Acute Toxicity: 0.098 Maximum Recommended Daily Dose: 0.958
Skin Sensitization: 0.258 Carcinogencity: 0.029
Eye Corrosion: 0.003 Eye Irritation: 0.703
Respiratory Toxicity: 0.026
*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
ENC003770 1.000 D01XWG 0.256
ENC005226 0.786 D07VLY 0.251
ENC000947 0.653 D0C9XJ 0.251
ENC000911 0.653 D0T5XN 0.244
ENC002596 0.619 D01XDL 0.241
ENC005390 0.619 D03RTK 0.240
ENC005223 0.535 D07MGA 0.234
ENC006027 0.458 D0Z2LG 0.231
ENC003207 0.446 D09LBS 0.231
ENC000995 0.435 D06GCK 0.230
*Note: the compound similarity was calculated by RDKIT.