10-epi-cubebol - Compound Card

10-epi-cubebol

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10-epi-cubebol

Structure
Zoomed Structure
  • Family: Plantae - Cupressaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC([C@H]1C=C[C@H]([C@@]23[C@@H]1C2[C@](C)(O)CC3)C)C
InChI InChI=1S/C15H24O/c1-9(2)11-6-5-10(3)15-8-7-14(4,16)13(15)12(11)15/h5-6,9-13,16H,7-8H2,1-4H3/t10-,11-,12+,13?,14-,15+/m1/s1
InChIKey LMCRYOCEDDKMQA-WVCDBTDCSA-N
Formula C15H24O
HBA 1
HBD 1
MW 220.36
Rotatable Bonds 1
TPSA 20.23
LogP 3.24
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.87
Exact Mass 220.18
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cupressus arizonica Cupressaceae Plantae 49011

Showing of synonyms

  • Cheraif I, Jannet HB, et al. (2007). Chemical composition and antimicrobial activity of essential oils of Cupressus arizonica Greene. Biochemical Systematics and Ecology,2007,35,813 -820. [View]
Pubchem: 91746497

No compound-protein relationship available.

Structure

SMILES: C1CCC(C123)C2CC=CC3

Level: 0

Mol. Weight: 220.36 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.22
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.57

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.77
Plasma Protein Binding
48.95
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
16.26
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.38
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.26
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.97
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
1.44
Rat (Acute)
1.79
Rat (Chronic Oral)
1.05
Fathead Minnow
3.77
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
279.98
Hydration Free Energy
-2.73
Log(D) at pH=7.4
3.55
Log(P)
4.23
Log S
-3.87
Log(Vapor Pressure)
-2.4
Melting Point
111.46
pKa Acid
10.6
pKa Basic
8.07
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8719
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8719
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8667
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.8667
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8151
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8151
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7522
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7522
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7352
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7352
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7335
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7335
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7283
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7283
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7278
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7278
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7264
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7264
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7260
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7260
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7230
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7230
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7129
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7129
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7107
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7107

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