Natural Product: ENC002081

NPs Basic Information

Download MOL File
Name
Altersolanol J
Molecular Formula C16H20O6
IUPAC Name*
(2S,3R,4aS,9aS,10R)-2,3,5,10-tetrahydroxy-7-methoxy-2-methyl-1,3,4,4a,9a,10-hexahydroanthracen-9-one
SMILES
C[C@@]1(C[C@H]2[C@H](C[C@H]1O)[C@H](C3=C(C2=O)C=C(C=C3O)OC)O)O
InChI
InChI=1S/C16H20O6/c1-16(21)6-10-8(5-12(16)18)15(20)13-9(14(10)19)3-7(22-2)4-11(13)17/h3-4,8,10,12,15,17-18,20-21H,5-6H2,1-2H3/t8-,10-,12+,15+,16-/m0/s1
InChIKey
QJPIXVDUWUJAIT-YLHGYNODSA-N
Synonyms
ALTERSOLANOL J; CHEMBL449194; SCHEMBL2791844; (2S)-1,2,3,4,4abeta,9,9aalpha,10-Octahydro-2alpha,3alpha,5,10beta-tetrahydroxy-2-methyl-7-methoxyanthracene-9-one
CAS NA
PubChem CID 10913856
ChEMBL ID CHEMBL449194
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Anthracenes
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Anthracenes

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: 308.33 ALogp: -0.1
HBD: 4 HBA: 6
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 107.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.62

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.333 MDCK Permeability: 0.00000702
Pgp-inhibitor: 0.008 Pgp-substrate: 0.414
Human Intestinal Absorption (HIA): 0.023 20% Bioavailability (F20%): 0.006
30% Bioavailability (F30%): 0.088

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.578 Plasma Protein Binding (PPB): 75.22%
Volume Distribution (VD): 1.057 Fu: 16.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.101 CYP1A2-substrate: 0.6
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.76
CYP2C9-inhibitor: 0.029 CYP2C9-substrate: 0.827
CYP2D6-inhibitor: 0.019 CYP2D6-substrate: 0.306
CYP3A4-inhibitor: 0.105 CYP3A4-substrate: 0.236

ADMET: Excretion

Clearance (CL): 6.68 Half-life (T1/2): 0.41

ADMET: Toxicity

hERG Blockers: 0.045 Human Hepatotoxicity (H-HT): 0.318
Drug-inuced Liver Injury (DILI): 0.118 AMES Toxicity: 0.041
Rat Oral Acute Toxicity: 0.037 Maximum Recommended Daily Dose: 0.79
Skin Sensitization: 0.189 Carcinogencity: 0.025
Eye Corrosion: 0.004 Eye Irritation: 0.109
Respiratory Toxicity: 0.4
*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
ENC002597 0.690 D0R9WP 0.265
ENC002898 0.662 D0Z1FX 0.255
ENC005224 0.558 D03DXN 0.248
ENC002598 0.519 D01XWG 0.246
ENC004679 0.463 D03BLF 0.241
ENC003587 0.463 D0C9XJ 0.241
ENC002159 0.450 D07VLY 0.241
ENC002607 0.450 D0T7ZQ 0.240
ENC002695 0.450 D0J1ML 0.240
ENC000958 0.446 D01XDL 0.236
*Note: the compound similarity was calculated by RDKIT.