Natural Product: ENC003128

NPs Basic Information

Download MOL File
Name
Bisorbicillinolide
Molecular Formula C28H32O8
IUPAC Name*
(1R,2S,3S,6R,7S,8R,10Z,11S,12S)-1-[(2E,4E)-hexa-2,4-dienoyl]-7,12-dihydroxy-10-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,6,8,12-tetramethyl-4-oxatetracyclo[6.5.0.02,11.03,7]tridecane-5,9,13-trione
SMILES
C/C=C/C=C/C(=C/1\[C@@H]2[C@@H]3[C@]4([C@]([C@H](C(=O)O4)C)([C@](C1=O)([C@@]3(C(=O)[C@@]2(C)O)C(=O)/C=C/C=C/C)C)O)C)/O
InChI
InChI=1S/C28H32O8/c1-7-9-11-13-16(29)18-19-20-26(6)28(35,15(3)22(32)36-26)25(5,21(18)31)27(20,23(33)24(19,4)34)17(30)14-12-10-8-2/h7-15,19-20,29,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,18-16-/t15-,19+,20+,24-,25+,26-,27-,28-/m0/s1
InChIKey
XNZGICAZEJYYNT-TUECVNBISA-N
Synonyms
Bisorbicillinolide; 220327-40-2
CAS NA
PubChem CID 101000962
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: 496.5 ALogp: 2.3
HBD: 3 HBA: 8
Rotatable Bonds: 5 Lipinski's rule of five: Accepted
Polar Surface Area: 138.0 Aromatic Rings: 4
Heavy Atoms: 36 QED Weighted: 0.173

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.302 MDCK Permeability: 0.00003780
Pgp-inhibitor: 0.99 Pgp-substrate: 0.06
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.014

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.814 Plasma Protein Binding (PPB): 75.94%
Volume Distribution (VD): 0.645 Fu: 16.54%

ADMET: Metabolism

CYP1A2-inhibitor: 0.003 CYP1A2-substrate: 0.91
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.771
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.021
CYP2D6-inhibitor: 0 CYP2D6-substrate: 0.062
CYP3A4-inhibitor: 0.072 CYP3A4-substrate: 0.918

ADMET: Excretion

Clearance (CL): 5.599 Half-life (T1/2): 0.101

ADMET: Toxicity

hERG Blockers: 0.055 Human Hepatotoxicity (H-HT): 0.304
Drug-inuced Liver Injury (DILI): 0.313 AMES Toxicity: 0.141
Rat Oral Acute Toxicity: 0.22 Maximum Recommended Daily Dose: 0.938
Skin Sensitization: 0.865 Carcinogencity: 0.797
Eye Corrosion: 0.014 Eye Irritation: 0.027
Respiratory Toxicity: 0.973
*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.