4-isopropyl-1,8-dimethyldecahydroazulene-5,8,9-triol - Compound Card

4-isopropyl-1,8-dimethyldecahydroazulene-5,8,9-triol

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4-isopropyl-1,8-dimethyldecahydroazulene-5,8,9-triol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Sesquiterpene
Canonical Smiles C1CC(C2C(C(CCC(C12C(C)C)O)(C)O)O)C
InChI InChI=1S/C15H28O3/c1-9(2)15-8-5-10(3)12(15)13(17)14(4,18)7-6-11(15)16/h9-13,16-18H,5-8H2,1-4H3
InChIKey PDHFVLIOEAOAHD-UHFFFAOYSA-N
Formula C15H28O3
HBA 3
HBD 3
MW 256.39
Rotatable Bonds 1
TPSA 60.69
LogP 1.94
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 18
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 256.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tephrosia apollinea Leguminosae/Fabaceae Plantae 1390541
2 Tephrosia purpurea Leguminosae/Fabaceae Plantae 228354

Showing of synonyms

  • Khalafalah A.K, Yousef A.H, et al. (2010). Chemical constituents of Tephrosia purpurea. Pharmacognosy research, 2010, 2(2), 72-5. [View] [PubMed]
  • Khalafallah A, Suleiman S, et al. (2009). Prenylated flavonoids from Tephrosia apollinea. Chinese Chemical Letters, 2009, 20(12), 1465-1468. [View]

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCCCC2

Level: 0

Mol. Weight: 256.39 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.76
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.18
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.61

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.6
Plasma Protein Binding
14.54
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
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.45
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.73
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.05
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.58
Micronucleos
Safe
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
2.66
Rat (Acute)
2.02
Rat (Chronic Oral)
1.79
Fathead Minnow
3.31
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
323.68
Hydration Free Energy
-9.34
Log(D) at pH=7.4
1.6
Log(P)
2.55
Log S
-2.46
Log(Vapor Pressure)
-5.4
Melting Point
141.12
pKa Acid
9.99
pKa Basic
8.21
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8263
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7449
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7368
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7355
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7263
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7233
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7186

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