Isoadiantone - Compound Card

Isoadiantone

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Isoadiantone

Structure
Zoomed Structure
  • Family: Plantae - Pteridaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Oleanane Triterpenoid
Canonical Smiles CC(=O)[C@@H]1CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C
InChI InChI=1S/C29H48O/c1-19(30)20-11-16-26(4)21(20)12-17-28(6)23(26)9-10-24-27(5)15-8-14-25(2,3)22(27)13-18-29(24,28)7/h20-24H,8-18H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+/m0/s1
InChIKey DCBAVUVLEYSTPU-ZTPVQENVSA-N
Formula C29H48O
HBA 1
HBD 0
MW 412.7
Rotatable Bonds 1
TPSA 17.07
LogP 8.07
Number Rings 5
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.97
Exact Mass 412.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Adiantum capillus-veneris Pteridaceae Plantae 13818

Showing of synonyms

  • Nakane T, Maeda Y, et al. (2002). Fern constituents: triterpenoids from Adiantum capillus-veneris. Chemical and Pharmaceutical Bulletin,2002,50(9),1273-1275.. [View] [PubMed]
Pubchem: 3041569
Nmrshiftdb2: 70006813

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2CCC4C3CCC5C4CCCC5

Level: 0

Mol. Weight: 412.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.74
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.45
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.71

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
2.07
Plasma Protein Binding
87.17
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
11.27
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.75
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.71
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.08
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-26.92
Rat (Acute)
2.1
Rat (Chronic Oral)
1.54
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
415.1
Hydration Free Energy
-3.6
Log(D) at pH=7.4
7.53
Log(P)
7.44
Log S
-6.61
Log(Vapor Pressure)
-7.98
Melting Point
217.56
pKa Acid
13.01
pKa Basic
7.51
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7843
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7843
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7152
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7152

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