Natural Product: ENC001954

NPs Basic Information

Download MOL File
Name
(+)-Aspermytin A
Molecular Formula C16H26O3
IUPAC Name*
1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one
SMILES
C[C@H]1CC[C@H]2[C@H](C1)C=C[C@@]([C@]2(C)C(=O)CCO)(C)O
InChI
InChI=1S/C16H26O3/c1-11-4-5-13-12(10-11)6-8-15(2,19)16(13,3)14(18)7-9-17/h6,8,11-13,17,19H,4-5,7,9-10H2,1-3H3/t11-,12-,13-,15+,16-/m0/s1
InChIKey
RYBXJAJHOPCXHS-RDUHTLEXSA-N
Synonyms
(+)-Aspermytin A; CHEMBL4162012; CHEBI:181609; NCGC00380110-01; 1-[(1R,2R,4aR,6S,8aS)-2-hydroxy-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-1-yl]-3-hydroxypropan-1-one; NCGC00380110-01_C16H26O3_1-Propanone, 3-hydroxy-1-[(1R,2R,4aR,6S,8aS)-1,2,4a,5,6,7,8,8a-octahydro-2-hydroxy-1,2,6-trimethyl-1-naphthalenyl]-
CAS NA
PubChem CID 9993091
ChEMBL ID CHEMBL4162012
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Beta-hydroxy ketones

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: 266.38 ALogp: 2.5
HBD: 2 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 57.5 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.772

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.466 MDCK Permeability: 0.00002060
Pgp-inhibitor: 0.014 Pgp-substrate: 0.061
Human Intestinal Absorption (HIA): 0.066 20% Bioavailability (F20%): 0.07
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.99 Plasma Protein Binding (PPB): 21.84%
Volume Distribution (VD): 0.707 Fu: 49.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.743
CYP2C19-inhibitor: 0.216 CYP2C19-substrate: 0.864
CYP2C9-inhibitor: 0.06 CYP2C9-substrate: 0.607
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.106
CYP3A4-inhibitor: 0.574 CYP3A4-substrate: 0.421

ADMET: Excretion

Clearance (CL): 6.967 Half-life (T1/2): 0.883

ADMET: Toxicity

hERG Blockers: 0.016 Human Hepatotoxicity (H-HT): 0.211
Drug-inuced Liver Injury (DILI): 0.119 AMES Toxicity: 0.088
Rat Oral Acute Toxicity: 0.08 Maximum Recommended Daily Dose: 0.03
Skin Sensitization: 0.808 Carcinogencity: 0.371
Eye Corrosion: 0.552 Eye Irritation: 0.956
Respiratory Toxicity: 0.306
*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
ENC003603 0.750 D08PIQ 0.305
ENC003690 0.651 D0I5DS 0.305
ENC005218 0.651 D07DVK 0.299
ENC003775 0.500 D0CW1P 0.299
ENC003792 0.493 D0IT2G 0.299
ENC003781 0.437 D03HYX 0.286
ENC003798 0.368 D0F1EX 0.286
ENC003119 0.363 D03IKT 0.286
ENC004028 0.348 D0FL5V 0.286
ENC003491 0.341 D0D1SG 0.284
*Note: the compound similarity was calculated by RDKIT.