Natural Product: ENC003397

NPs Basic Information

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Name
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-2-methylbut-2-enoate
Molecular Formula C22H34O13
IUPAC Name*
[(2R,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-2-methylbut-2-enoate
SMILES
C/C=C(/C(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)OC(=O)/C(=C/C)/C)O)CO)O)\C
InChI
InChI=1S/C22H34O13/c1-5-9(3)19(29)33-17-13(25)11(7-23)31-21(15(17)27)35-22-16(28)18(14(26)12(8-24)32-22)34-20(30)10(4)6-2/h5-6,11-18,21-28H,7-8H2,1-4H3/b9-5+,10-6+/t11-,12-,13-,14-,15-,16-,17+,18+,21-,22-/m1/s1
InChIKey
GOCSEFUZLXEMPL-KTTJKFNESA-N
Synonyms
Trehangelin A; J3.637.460H
CAS NA
PubChem CID 132508505
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Saccharolipids
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Saccharolipids

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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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

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NPs Physi-Chem Properties

Molecular Weight: 506.5 ALogp: -0.6
HBD: 6 HBA: 13
Rotatable Bonds: 10 Lipinski's rule of five: Rejected
Polar Surface Area: 202.0 Aromatic Rings: 2
Heavy Atoms: 35 QED Weighted: 0.16

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.958 MDCK Permeability: 0.00022548
Pgp-inhibitor: 0.025 Pgp-substrate: 0.994
Human Intestinal Absorption (HIA): 0.94 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.997

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.153 Plasma Protein Binding (PPB): 34.55%
Volume Distribution (VD): 0.53 Fu: 25.10%

ADMET: Metabolism

CYP1A2-inhibitor: 0.036 CYP1A2-substrate: 0.036
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.422
CYP2C9-inhibitor: 0.004 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.064
CYP3A4-inhibitor: 0.034 CYP3A4-substrate: 0.02

ADMET: Excretion

Clearance (CL): 1.329 Half-life (T1/2): 0.776

ADMET: Toxicity

hERG Blockers: 0.088 Human Hepatotoxicity (H-HT): 0.658
Drug-inuced Liver Injury (DILI): 0.624 AMES Toxicity: 0.147
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.002
Skin Sensitization: 0.256 Carcinogencity: 0.017
Eye Corrosion: 0.003 Eye Irritation: 0.047
Respiratory Toxicity: 0.021
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.