Natural Product: ENC000987

NPs Basic Information

Download MOL File
Name
Stemphyperylenol
Molecular Formula C20H16O6
IUPAC Name*
(1S,6bS,7S,12bS)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione
SMILES
C1[C@@H]([C@H]2C3=C4[C@@H]([C@H](CC(=O)C4=C(C=C3)O)O)C5=C2C(=C(C=C5)O)C1=O)O
InChI
InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m0/s1
InChIKey
MCWOXLPZYFOWRX-YXAMBPQSSA-N
Synonyms
stemphyperylenol; (+)-Stemphyperylenol; 102694-33-7; 6174N766ZN; 3,9-Perylenedione, 1,2,6b,7,8,12b-hexahydro-1,4,7,10-tetrahydroxy-, (1S,6bS,7S,12bS)-; (1S,6bS,7S,12bS)-1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione; UNII-6174N766ZN; CHEMBL4649152; DTXSID50908002; CHEBI:141330; 3,9-Perylenedione, 1,2,6b,7,8,12b-hexahydro-1,4,7,10-tetrahydroxy-, (1S-(1alpha,6balpha,7alpha,12balpha))-; HY-142912; CS-0373477; Q21547214; 1,4,7,10-tetrahydroxy-1,2,6b,7,8,12b-hexahydroperylene-3,9-dione; 3,9-PERYLENEDIONE, 1,2,6B,7,8,12B-HEXAHYDRO-1,4,7,10-TETRAHYDROXY-, (1S-(1.ALPHA.,6B.ALPHA.,7.ALPHA.,12B.ALPHA.))-
CAS 102694-33-7
PubChem CID 190433
ChEMBL ID CHEMBL4649152
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Phenanthrenes and derivat

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: 352.3 ALogp: 1.5
HBD: 4 HBA: 6
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 115.0 Aromatic Rings: 5
Heavy Atoms: 26 QED Weighted: 0.577

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.861 MDCK Permeability: 0.00000330
Pgp-inhibitor: 0 Pgp-substrate: 0.296
Human Intestinal Absorption (HIA): 0.903 20% Bioavailability (F20%): 0.906
30% Bioavailability (F30%): 1

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.018 Plasma Protein Binding (PPB): 94.97%
Volume Distribution (VD): 0.587 Fu: 12.04%

ADMET: Metabolism

CYP1A2-inhibitor: 0.795 CYP1A2-substrate: 0.052
CYP2C19-inhibitor: 0.024 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.026 CYP2C9-substrate: 0.906
CYP2D6-inhibitor: 0.033 CYP2D6-substrate: 0.146
CYP3A4-inhibitor: 0.005 CYP3A4-substrate: 0.039

ADMET: Excretion

Clearance (CL): 3.959 Half-life (T1/2): 0.785

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.114
Drug-inuced Liver Injury (DILI): 0.921 AMES Toxicity: 0.771
Rat Oral Acute Toxicity: 0.313 Maximum Recommended Daily Dose: 0.981
Skin Sensitization: 0.386 Carcinogencity: 0.145
Eye Corrosion: 0.005 Eye Irritation: 0.235
Respiratory Toxicity: 0.942
*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
ENC005474 1.000 D0R9WP 0.289
ENC003652 0.570 D0R3JB 0.286
ENC005311 0.570 D07JHH 0.285
ENC003252 0.570 D07MGA 0.279
ENC005389 0.516 D0H1AR 0.279
ENC000835 0.516 D08LTU 0.272
ENC002281 0.485 D01XDL 0.269
ENC000881 0.485 D0S0LZ 0.268
ENC003960 0.464 D0H6QU 0.265
ENC002856 0.464 D0AZ8C 0.259
*Note: the compound similarity was calculated by RDKIT.