P-menth-3-ene-1,2-diol - Compound Card

P-menth-3-ene-1,2-diol

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P-menth-3-ene-1,2-diol

Structure
Zoomed Structure
  • Family: Plantae - Chenopodiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles CC(C1=C[C@H]([C@](CC1)(C)O)O)C
InChI InChI=1S/C10H18O2/c1-7(2)8-4-5-10(3,12)9(11)6-8/h6-7,9,11-12H,4-5H2,1-3H3/t9-,10-/m1/s1
InChIKey QQMJLNCENDJRCL-NXEZZACHSA-N
Formula C10H18O2
HBA 2
HBD 2
MW 170.25
Rotatable Bonds 1
TPSA 40.46
LogP 1.47
Number Rings 1
Number Aromatic Rings 0
Heavy Atom Count 12
Formal Charge 0
Fraction CSP3 0.8
Exact Mass 170.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Chenopodium ambrosioides Chenopodiaceae Plantae 330163

Showing of synonyms

  • Ahmed AA (2000). Highly oxygenated monoterpenes from Chenopodium ambrosioides. Journal of Natural Products,2000,63(7),989-991. [View] [PubMed]
Pubchem: 71423340
Nmrshiftdb2: 70036882

No compound-protein relationship available.

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 170.25 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.76
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.58
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.71

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.31
Plasma Protein Binding
25.19
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
6.14
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.79
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.22
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
3.56
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
0.87
Rat (Acute)
1.73
Rat (Chronic Oral)
1.85
Fathead Minnow
3.26
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
239.54
Hydration Free Energy
-8.37
Log(D) at pH=7.4
1.15
Log(P)
1.75
Log S
-1.13
Log(Vapor Pressure)
-2.41
Melting Point
102.17
pKa Acid
10.24
pKa Basic
5.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9105
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.9105
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8923
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8923
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8839
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8839
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8821
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8821
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8687
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8687
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8211
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.8211
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8145
Quorum-sensing transcriptional activator Q8XBD0 Q8XBD0_ECO57 Escherichia coli O157:H7 3 0.8145
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8133
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8133
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8078
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8078
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7963
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7963
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7908
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7908
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7772
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7772
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7721
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7721
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7707
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7707
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7705
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7705
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7636
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7636
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7622
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7622
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7602
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7602
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7584
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7584
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7569
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7569
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7561
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7561
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7541
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7541
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7516
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7516
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7514
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7514
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7488
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7488
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7461
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7461
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7445
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7445
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7407
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7407
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7382
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7382
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7339
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7339
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7317
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.7317
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7311
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7311
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7283
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7283
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7252
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7252
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7246
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7246
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7244
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7178
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7178
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7177
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7177
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7153
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7153
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7139
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7139
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7070
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7070

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