Trans-sabinene hydrate - Compound Card

Trans-sabinene hydrate

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Trans-sabinene hydrate

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC([C@@]12CC[C@](C2C1)(C)O)C
InChI InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3/t8?,9-,10+/m0/s1
InChIKey KXSDPILWMGFJMM-CBMCFHRWSA-N
Formula C10H18O
HBA 1
HBD 1
MW 154.25
Rotatable Bonds 1
TPSA 20.23
LogP 2.19
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 1.0
Exact Mass 154.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia herba-alba Asteraceae Plantae 72329
2 Artemisia herba Asteraceae Plantae 268028
3 Thymus broussonetii Lamiaceae Plantae 751869

Showing of synonyms

  • Saad A, Fadli M, et al. (2010). Anticandidal activity of the essential oils of Thymus maroccanus and Thymus broussonetii and their synergism with amphotericin B and fluconazol. Phytomedicine,2010,17(13),1057-1060. [View] [PubMed]
  • Giordani R, Hadef Y, et al. (2008). Compositions and antifungal activities of essential oils of some Algerian aromatic plants.. Fitoterapia,2008,79,199 -203. [View] [PubMed]
  • Belhattab R, Amor L, et al. (2014). Essential oil from Artemisia herba-alba Asso grown wild in Algeria: variability assessment and comparison with an updated literature survey.. Arabian Journal of Chemistry,2014,7,243-251. [View]
Pubchem: 12315151
Nmrshiftdb2: 60060974

No compound-protein relationship available.

Structure

SMILES: C12C(C1)CCC2

Level: 0

Mol. Weight: 154.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.68
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.89
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.7

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.29
Plasma Protein Binding
32.74
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
12.03
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.04
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.62
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
3.11
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
-0.09
Rat (Acute)
1.98
Rat (Chronic Oral)
1.22
Fathead Minnow
3.35
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
210.08
Hydration Free Energy
-2.64
Log(D) at pH=7.4
2.11
Log(P)
2.34
Log S
-1.75
Log(Vapor Pressure)
-1.05
Melting Point
77.47
pKa Acid
12.21
pKa Basic
9.13
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8856
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8856
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8477
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8477
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.8013
Aromatase P11511 CP19A_HUMAN Homo sapiens 3 0.8013
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7872
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7872
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7665
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7665
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7653
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7653
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7594
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7594
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7536
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7536
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7499
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7499
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7479
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7479
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7462
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7462
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7442
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7442
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7411
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7411
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7390
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7390
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7351
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7351
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7336
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7336
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7325
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7325
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7323
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7323
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7320
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7320
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7303
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7303
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7268
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7268
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7219
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7219
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7199
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7199
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7081
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7081
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7054
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7054
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7050
Corticosteroid-binding globulin P31211 CBG_RAT Rattus norvegicus 3 0.7050
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7008
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7008

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