Anderolide G - Compound Card

Anderolide G

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Anderolide G

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavanol
Canonical Smiles COC(=O)C[C@H]1C2(C)C[C@]3([C@]1(C)[C@]14C[C@H](O)[C@@]5(C(=CC(=O)O[C@H]5c5ccoc5)[C@]54[C@@H]([C@@]3([C@H]2OC(=O)C)OC(=O)C)OC(O1)(O5)C)C)O
InChI InChI=1S/C33H38O14/c1-15(34)42-24-26(3)14-30(39)28(5,18(26)10-21(37)40-7)31-12-20(36)27(4)19(11-22(38)43-23(27)17-8-9-41-13-17)32(31)25(33(24,30)44-16(2)35)45-29(6,46-31)47-32/h8-9,11,13,18,20,23-25,36,39H,10,12,14H2,1-7H3/t18-,20-,23-,24-,25-,26?,27-,28+,29?,30+,31-,32+,33+/m0/s1
InChIKey PKNIJEIHIHMSOZ-YRJMALPKSA-N
Formula C33H38O14
HBA 14
HBD 2
MW 658.65
Rotatable Bonds 5
TPSA 186.49
LogP 1.76
Number Rings 8
Number Aromatic Rings 1
Heavy Atom Count 47
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 658.23
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Entandrophragma cylindricum Meliaceae Plantae 179994

Showing of synonyms

  • Kouam SF, Kusari S, et al. (2012). Sapelenins G-J, acyclic triterpenoids with strong anti-inflammatory activities from the bark of the Cameroonian medicinal plant Entandrophragma cylindricum.. Phytochemistry,2012, 83, 79-86. [View] [PubMed]
Pubchem: 102417327

No compound-protein relationship available.

Structure

SMILES: c1occc1C2OC(=O)C=C3C2CCC4(C356)C7C8C(C5OC(O6)O4)CC(C7)C8

Level: 1

Mol. Weight: 658.65 g/mol

Structure

SMILES: O1C(O2)OC3C(CC(C4)C5)C5C4C2(C136)CCC7C6=CC(=O)OC7

Level: 0

Mol. Weight: 658.65 g/mol

Structure

SMILES: c1ccoc1

Level: 0

Mol. Weight: 658.65 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.49
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.520
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
72.12

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.280
Plasma Protein Binding
78.46
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
5.590
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.120
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.060
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
8.590
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-134377.200
Rat (Acute)
5.300
Rat (Chronic Oral)
2.980
Fathead Minnow
181.800
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
10445.730
Hydration Free Energy
-2.920
Log(D) at pH=7.4
1.700
Log(P)
0.87
Log S
-4.44
Log(Vapor Pressure)
-356.49
Melting Point
261.59
pKa Acid
4.95
pKa Basic
0.23

No predicted protein targets found for this compound.

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