Cis-3-hexen-1-ol - Compound Card

Cis-3-hexen-1-ol

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Cis-3-hexen-1-ol

Structure
Zoomed Structure
  • Family: Plantae - Cannabaceae
  • Kingdom: Plantae
  • Class: Alcohol
Canonical Smiles OCC/C=C\CC
InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-
InChIKey UFLHIIWVXFIJGU-ARJAWSKDSA-N
Formula C6H12O
HBA 1
HBD 1
MW 100.16
Rotatable Bonds 3
TPSA 20.23
LogP 1.33
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 7
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 100.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Gynandropsis gynandra Capparaceae Plantae 190802
2 Brassica oleracea Brassicaceae Plantae 3712
3 Celtis africana Cannabaceae Plantae 266494

Showing of synonyms

  • Kudzanai IT, Evonia KN, et al. (2020). Antibacterial activity and gas chromatography mass spectrometry (GC–MS)-based metabolite profiles of Celtis africana and its endophytic extracts. Industrial Crops and Products, 2020,157, 112933. [View]
  • Lwande W, Ndakala AJ, et al. (1999). Gynandropsis gynandra essential oil and its constituents as tick (Rhipicephalus appendiculatus) repellents. Phytochemistry,1999,50(3),401-405. [View] [PubMed]
  • Ben Sassi A, Ascrizzi R, et al. (2022). Volatiles, phenolic compounds, antioxidant and antibacterial properties of kohlrabi leaves. Natural product research, 2022, 36(12), 3143-3148. [View] [PubMed]
Pubchem: 5281167
Kegg Ligand: C08492
Chebi: 28857
Nmrshiftdb2: 60021458
Metabolights: MTBLC28857
CPRiL: 175885

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.38
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.26
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.1

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.16
Plasma Protein Binding
23.98
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
8.12
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.93
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
1.41
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
2.81
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
1.43
Rat (Acute)
1.34
Rat (Chronic Oral)
2.03
Fathead Minnow
3.52
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
157.87
Hydration Free Energy
-4.81
Log(D) at pH=7.4
0.93
Log(P)
1.59
Log S
-1.03
Log(Vapor Pressure)
-0.09
Melting Point
-62.89
pKa Acid
12.99
pKa Basic
5.67
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8685
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8685
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7603
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7603
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7534
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7534
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7432
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7432
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7430
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7430
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7371
Muconolactone Delta-isomerase Q8G9L0 Q8G9L0_RHOOP Rhodococcus opacus 2 0.7371
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7359
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 2 0.7359
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7352
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7352
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7323
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7323
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7297
Prolyl tripeptidyl peptidase Q7MUW6 PTP_PORGI Porphyromonas gingivalis 2 0.7297
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7292
Alpha/beta hydrolase fold protein D2J2T6 D2J2T6_9RHIZ Ochrobactrum sp. T63 2 0.7292
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7282
Carnitine O-acetyltransferase P47934 CACP_MOUSE Mus musculus 2 0.7282
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7281
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7281
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7271
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7271
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7269
Chorismate mutase AroH P19080 AROH_BACSU Bacillus subtilis 2 0.7269
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7266
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 2 0.7266
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7224
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 2 0.7224
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7188
Avidin P02701 AVID_CHICK Gallus gallus 2 0.7188
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7170
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7170
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7167
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7167
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7166
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7166
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7156
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 2 0.7156
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7154
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7154
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7144
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 2 0.7144
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7117
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7117
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7087
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 2 0.7087
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7078
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7078
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7065
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7065
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7027
Phospholipase A2 P00593 PA21B_BOVIN Bos taurus 2 0.7027

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