Natural Product: ENC003903

NPs Basic Information

Download MOL File
Name
Acaciicolinol D
Molecular Formula C15H24O3
IUPAC Name*
(2S,4S,6S)-9-(hydroxymethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-9-ene-2,4-diol
SMILES
CC1([C@H](C[C@@H](C(=C)[C@]12CCC(=CC2)CO)O)O)C
InChI
InChI=1S/C15H24O3/c1-10-12(17)8-13(18)14(2,3)15(10)6-4-11(9-16)5-7-15/h4,12-13,16-18H,1,5-9H2,2-3H3/t12-,13-,15-/m0/s1
InChIKey
KYEPXJWFBINNCW-YDHLFZDLSA-N
Synonyms
Acaciicolinol D
CAS NA
PubChem CID 139590763
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: Sesquiterpenoids
          • Direct Parent: Chamigranes

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: 252.35 ALogp: 1.0
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.628

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.643 MDCK Permeability: 0.00000766
Pgp-inhibitor: 0 Pgp-substrate: 0.891
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.992
30% Bioavailability (F30%): 0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.12 Plasma Protein Binding (PPB): 29.43%
Volume Distribution (VD): 0.899 Fu: 78.88%

ADMET: Metabolism

CYP1A2-inhibitor: 0.02 CYP1A2-substrate: 0.102
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.711
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.114
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.023 CYP3A4-substrate: 0.219

ADMET: Excretion

Clearance (CL): 6.977 Half-life (T1/2): 0.49

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.341
Drug-inuced Liver Injury (DILI): 0.071 AMES Toxicity: 0.032
Rat Oral Acute Toxicity: 0.944 Maximum Recommended Daily Dose: 0.986
Skin Sensitization: 0.464 Carcinogencity: 0.957
Eye Corrosion: 0.06 Eye Irritation: 0.207
Respiratory Toxicity: 0.987
*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.