Natural Product: ENC005154

NPs Basic Information

Download MOL File
Name
Sarocladic acid A
Molecular Formula C33H46O9
IUPAC Name*
2-(6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-hydroxy-6-methylheptanoicacid
SMILES
CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCCC(C)(C)O)C(=O)O
InChI
InChI=1S/C33H46O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20-/t17-,21+,23+,24+,26-,27+,31-,32+,33-/m1/s1
InChIKey
WLRJWQXWJBEULT-GAZAAFLYSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Steroids and steroid deri
        • Subclass: Oxosteroids
          • Direct Parent: Oxosteroids

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: 586.72 ALogp: 4.6
HBD: 2 HBA: 8
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 144.3 Aromatic Rings: 4
Heavy Atoms: 42 QED Weighted: 0.309

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.295 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.963 Pgp-substrate: 0.059
Human Intestinal Absorption (HIA): 0.476 20% Bioavailability (F20%): 0.929
30% Bioavailability (F30%): 0.537

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.901 Plasma Protein Binding (PPB): 87.90%
Volume Distribution (VD): 0.47 Fu: 12.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.002 CYP1A2-substrate: 0.092
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.707
CYP2C9-inhibitor: 0.033 CYP2C9-substrate: 0.12
CYP2D6-inhibitor: 0.001 CYP2D6-substrate: 0.051
CYP3A4-inhibitor: 0.344 CYP3A4-substrate: 0.316

ADMET: Excretion

Clearance (CL): 2.105 Half-life (T1/2): 0.325

ADMET: Toxicity

hERG Blockers: 0 Human Hepatotoxicity (H-HT): 0.061
Drug-inuced Liver Injury (DILI): 0.374 AMES Toxicity: 0.005
Rat Oral Acute Toxicity: 0.955 Maximum Recommended Daily Dose: 0.672
Skin Sensitization: 0.028 Carcinogencity: 0.378
Eye Corrosion: 0.006 Eye Irritation: 0.036
Respiratory Toxicity: 0.967
*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.