Ganoderic acid AW1 - Compound Card

Ganoderic acid AW1

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Ganoderic acid AW1

Structure
Zoomed Structure
  • Family: Plantae - Ganodermataceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpene
Canonical Smiles OC[C@@]1(C)C(=O)CC[C@]2([C@H]1CC(=O)C1=C2C(=O)C[C@]2([C@@]1(C)[C@H](O)C[C@@H]2C(=C)C(C/C=C(/C(=O)O)\C)O)C)C
InChI InChI=1S/C30H40O8/c1-15(26(37)38)7-8-18(32)16(2)17-11-23(36)30(6)25-19(33)12-21-27(3,10-9-22(35)28(21,4)14-31)24(25)20(34)13-29(17,30)5/h7,17-18,21,23,31-32,36H,2,8-14H2,1,3-6H3,(H,37,38)/b15-7+/t17-,18?,21-,23-,27+,28-,29-,30+/m1/s1
InChIKey GPNMSBQWFFVMMZ-PIDOLGIWSA-N
Formula C30H40O8
HBA 7
HBD 4
MW 528.64
Rotatable Bonds 6
TPSA 149.2
LogP 2.94
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 38
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 528.27
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Ganoderma sp Ganodermataceae Plantae 1869158

Showing of synonyms

  • Kojom Foko L.P, Jakhan J, et al. (2024). New antimalarial lanostane triterpenes from a new isolate of Egyptian Ganoderma species. Journal of parasitic diseases : official organ of the Indian Society for Parasitology, 2024, 48(3), 610-623. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CC(=O)C3=C2C(=O)CC4C3CCC(=O)C4

Level: 0

Mol. Weight: 528.64 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.58
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.97
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
-2.76

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.01
Plasma Protein Binding
95.6
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
6.96
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.93
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.98
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.82
Micronucleos
Toxic
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-689.79
Rat (Acute)
3.68
Rat (Chronic Oral)
2.54
Fathead Minnow
4.15
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
537.26
Hydration Free Energy
-3.03
Log(D) at pH=7.4
0.29
Log(P)
1.25
Log S
-3.27
Log(Vapor Pressure)
-11.06
Melting Point
204.02
pKa Acid
3.3
pKa Basic
2.17
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8358
Trifunctional purine biosynthetic protein adenosine-3 P22102 PUR2_HUMAN Homo sapiens 3 0.7695
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 3 0.7661
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7316
N-acyl homoserine lactonase AiiA P0CJ63 AHLLA_BACTK Bacillus thuringiensis subsp. kurstaki 3 0.7311
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 3 0.7197

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