2alpha,5beta-dihydroxybornane - Compound Card

2alpha,5beta-dihydroxybornane

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2alpha,5beta-dihydroxybornane

Structure
Zoomed Structure
  • Family: Plantae - Apiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles O[C@H]1CC2(C(C1C[C@H]2O)(C)C)C
InChI InChI=1S/C10H18O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-8,11-12H,4-5H2,1-3H3/t6?,7-,8+,10?/m0/s1
InChIKey HLVIHBJQDKVEAL-DOPNHTQNSA-N
Formula C10H18O2
HBA 2
HBD 2
MW 170.25
Rotatable Bonds 0
TPSA 40.46
LogP 1.16
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 170.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Ferula sinaica Apiaceae Plantae 1514050

Showing of synonyms

  • Ahmed AA (1991). Daucanes and other constituents from Ferula sinaica. Phytochemistry,1991,30(4),1207-1210. [View]
Pubchem: 91277640
Nmrshiftdb2: 60044075

No compound-protein relationship available.

Structure

SMILES: C12CC(CC1)CC2

Level: 0

Mol. Weight: 170.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.77
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.59
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.59

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.36
Plasma Protein Binding
27.35
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
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.55
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.29
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.63
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.88
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
0.03
Rat (Acute)
1.86
Rat (Chronic Oral)
1.43
Fathead Minnow
2.93
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
267.46
Hydration Free Energy
-6.86
Log(D) at pH=7.4
0.92
Log(P)
1.88
Log S
-1.4
Log(Vapor Pressure)
-3.02
Melting Point
168.91
pKa Acid
11.22
pKa Basic
8.81
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7231
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7231
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7165
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7165
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7157
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7157
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7107
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7107
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7081
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7081
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7055
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7055

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