NPs Basic Information

Name
Rosololactone
Molecular Formula C20H30O3
IUPAC Name*
(1R,2R,5R,7S,9R,10R,11S)-5-ethenyl-9-hydroxy-2,5,11-trimethyl-15-oxatetracyclo[9.3.2.01,10.02,7]hexadecan-16-one
SMILES
C[C@]1(CC[C@@]2([C@@H](C1)C[C@H]([C@@H]3[C@]24CCC[C@@]3(C(=O)O4)C)O)C)C=C
InChI
InChI=1S/C20H30O3/c1-5-17(2)9-10-19(4)13(12-17)11-14(21)15-18(3)7-6-8-20(15,19)23-16(18)22/h5,13-15,21H,1,6-12H2,2-4H3/t13-,14-,15+,17-,18+,19-,20-/m1/s1
InChIKey
SENSIMJVWLUBIY-GSFMDEFVSA-N
Synonyms
Rosololactone; 4701-80-8
CAS NA
PubChem CID 10358526
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 318.4 ALogp: 4.3
HBD: 1 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 46.5 Aromatic Rings: 4
Heavy Atoms: 23 QED Weighted: 0.571

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.006 MDCK Permeability: 0.00002720
Pgp-inhibitor: 0.037 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.108
30% Bioavailability (F30%): 0.314

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.345 Plasma Protein Binding (PPB): 84.73%
Volume Distribution (VD): 0.916 Fu: 16.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.018 CYP1A2-substrate: 0.692
CYP2C19-inhibitor: 0.093 CYP2C19-substrate: 0.894
CYP2C9-inhibitor: 0.193 CYP2C9-substrate: 0.265
CYP2D6-inhibitor: 0.02 CYP2D6-substrate: 0.211
CYP3A4-inhibitor: 0.932 CYP3A4-substrate: 0.334

ADMET: Excretion

Clearance (CL): 4.185 Half-life (T1/2): 0.268

ADMET: Toxicity

hERG Blockers: 0.644 Human Hepatotoxicity (H-HT): 0.306
Drug-inuced Liver Injury (DILI): 0.305 AMES Toxicity: 0.018
Rat Oral Acute Toxicity: 0.062 Maximum Recommended Daily Dose: 0.457
Skin Sensitization: 0.947 Carcinogencity: 0.212
Eye Corrosion: 0.181 Eye Irritation: 0.233
Respiratory Toxicity: 0.871
*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.