8-hydroxyborneol - Compound Card

8-hydroxyborneol

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8-hydroxyborneol

Structure
Zoomed Structure
  • Family: Apiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles OCC1(C)C2CCC1(C)[C@@H](C2)O
InChI InChI=1S/C10H18O2/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,11-12H,3-6H2,1-2H3/t7?,8-,9?,10?/m1/s1
InChIKey NMQKRFRZSBQYQF-FVKBGGDRSA-N
Formula C10H18O2
HBA 2
HBD 2
MW 170.25
Rotatable Bonds 1
TPSA 40.46
LogP 1.17
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: 163086583
Nmrshiftdb2: 60044080

No compound-protein relationship available.

Structure

SMILES: C12CC(CC1)CC2

Level: 0

Mol. Weight: 96.17 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.86
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.76
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.84

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.29
Plasma Protein Binding
20.19
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
10.89
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.5
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.12
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.03
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
0.22
Rat (Acute)
1.75
Rat (Chronic Oral)
1.6
Fathead Minnow
3.15
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
271.02
Hydration Free Energy
-6.89
Log(D) at pH=7.4
0.42
Log(P)
1.53
Log S
-1.16
Log(Vapor Pressure)
-3.54
Melting Point
158.66
pKa Acid
11.67
pKa Basic
8.91
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7650
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7650
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7586
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7586
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7176
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7176
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7132
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7132
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7081
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7081
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7018
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7018

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