Natural Product: ENC003258

NPs Basic Information

Download MOL File
Name
16-O-sulfo-18-norisopimar-7-en-4alpha,16-diol
Molecular Formula C19H32O5S
IUPAC Name*
2-[(2S,4aS,4bR,8R,8aR)-8-hydroxy-2,4b,8-trimethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]ethyl hydrogen sulfate
SMILES
C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)O)C)C1)CCOS(=O)(=O)O
InChI
InChI=1S/C19H32O5S/c1-17(11-12-24-25(21,22)23)10-7-15-14(13-17)5-6-16-18(15,2)8-4-9-19(16,3)20/h5,15-16,20H,4,6-13H2,1-3H3,(H,21,22,23)/t15-,16+,17+,18+,19+/m0/s1
InChIKey
MGAAHPXIGWJLPX-UURKPOQGSA-N
Synonyms
16-O-sulfo-18-norisopimar-7-en-4alpha,16-diol; Sulfuric acid 2-[(1R)-1alpha-hydroxy-1,4abeta,7-trimethyl-1,2,3,4,4a,4balpha,5,6,7,8,10,10aalpha-dodecahydrophenanthrene-7alpha-yl]ethyl ester
CAS NA
PubChem CID 102357825
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Hydrophenanthrenes
          • Direct Parent: Hydrophenanthrenes

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: 372.5 ALogp: 3.3
HBD: 2 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 92.2 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.559

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.04 MDCK Permeability: 0.00002100
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.053 20% Bioavailability (F20%): 1
30% Bioavailability (F30%): 0.6

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.086 Plasma Protein Binding (PPB): 93.16%
Volume Distribution (VD): 1.154 Fu: 3.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.005 CYP1A2-substrate: 0.853
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.785
CYP2C9-inhibitor: 0.083 CYP2C9-substrate: 0.451
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.117
CYP3A4-inhibitor: 0.086 CYP3A4-substrate: 0.049

ADMET: Excretion

Clearance (CL): 2.809 Half-life (T1/2): 0.157

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.439
Drug-inuced Liver Injury (DILI): 0.028 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.014 Maximum Recommended Daily Dose: 0.898
Skin Sensitization: 0.732 Carcinogencity: 0.44
Eye Corrosion: 0.363 Eye Irritation: 0.841
Respiratory Toxicity: 0.981
*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
ENC003257 0.614 D01CKY 0.269
ENC005747 0.560 D0Z1XD 0.265
ENC005750 0.485 D0Q6NZ 0.264
ENC005748 0.478 D0L2LS 0.255
ENC004729 0.477 D0U3GL 0.252
ENC005749 0.436 D0IX6I 0.252
ENC005751 0.396 D02CNR 0.250
ENC001070 0.382 D08QKJ 0.248
ENC002918 0.365 D0I2SD 0.248
ENC002923 0.353 D0X4RS 0.246
*Note: the compound similarity was calculated by RDKIT.