3,3,6-trimethylhepta-1,5-dien-4-ol - Compound Card

3,3,6-trimethylhepta-1,5-dien-4-ol

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3,3,6-trimethylhepta-1,5-dien-4-ol

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Monoterpene
Canonical Smiles C=CC(C(C=C(C)C)O)(C)C
InChI InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3
InChIKey WPPVSYVQAKQNJK-UHFFFAOYSA-N
Formula C10H18O
HBA 1
HBD 1
MW 154.25
Rotatable Bonds 3
TPSA 20.23
LogP 2.53
Number Rings 0
Number Aromatic Rings 0
Heavy Atom Count 11
Formal Charge 0
Fraction CSP3 0.6
Exact Mass 154.14
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Artemisia monosperma Asteraceae Plantae 72348

Showing of synonyms

  • Saleh, MA (1985). Volatile components of Artemitisia monosperma and Artemisia judaica growing in Egyptian deserts.. Biochemical Systematics and Ecology,1985,13(3),265-269. [View]
Pubchem: 100197
Nmrshiftdb2: 60023045

No compound-protein relationship available.

No scaffolds available.

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.22
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.49
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.01

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.09
Plasma Protein Binding
10.67
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
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
9.73
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.63
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.72
Liver Injury II
Safe
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
2.48
Rat (Acute)
1.63
Rat (Chronic Oral)
1.6
Fathead Minnow
4.03
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
186.55
Hydration Free Energy
-4.66
Log(D) at pH=7.4
1.7
Log(P)
2.92
Log S
-2.2
Log(Vapor Pressure)
-0.76
Melting Point
7.57
pKa Acid
11.73
pKa Basic
5.84
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9235
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.9235
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9021
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.9021
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8848
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 3 0.8848
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8503
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.8503
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8481
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8481
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8019
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8019
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7997
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7997
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7976
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7976
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7974
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7974
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7928
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7928
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7880
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.7880
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7848
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7848
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7811
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7811
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7780
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7780
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7755
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7755
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7751
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7751
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7691
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7691
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7688
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7688
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7680
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7680
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7678
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7678
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7674
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7674
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7672
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7672
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7657
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7657
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7625
Jasmonoyl--L-amino acid synthetase JAR1 Q9SKE2 JAR1_ARATH Arabidopsis thaliana 3 0.7625
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7603
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7603
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7572
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7572
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7561
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7561
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7536
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7536
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7521
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7521
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7517
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7517
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7505
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7505
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7500
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7500
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7484
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7484
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7477
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7477
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7471
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7471
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7451
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7451
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7444
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7444
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7441
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7441
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7441
Rhodopsin P02699 OPSD_BOVIN Bos taurus 2 0.7441
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7420
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7420
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7381
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7381
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7373
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7373
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7370
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7370
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7366
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7366
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7359
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7359
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7358
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7358
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7355
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.7355
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7335
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7335
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7332
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7332
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7321
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7321
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7319
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7319
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7299
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7299
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7287
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7287
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7263
Retinol-binding protein 4 P18902 RET4_BOVIN Bos taurus 2 0.7263
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7260
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7260
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7249
Prostaglandin reductase 2 Q8N8N7 PTGR2_HUMAN Homo sapiens 2 0.7249
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7247
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7247
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7246
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7246
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7242
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7242
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7234
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7234
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7218
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 2 0.7218
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7201
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7201
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7185
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7185
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7177
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7177
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7177
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7177
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7167
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7167
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7161
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7161
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7161
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7161
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7158
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7158
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7150
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7150
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7142
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7142
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7053
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7053
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7033
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7033
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7025
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7025
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7024
Glucocorticoid receptor P04150 GCR_HUMAN Homo sapiens 3 0.7024
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7016
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7016
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7015
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7015
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7013
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7013

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