Sclarene - Compound Card

Sclarene

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Sclarene

Structure
Zoomed Structure
  • Family: Plantae - Burseraceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpene
Canonical Smiles C=CC(=C)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C
InChI InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,17-18H,1-3,8-14H2,4-6H3/t17-,18-,20+/m0/s1
InChIKey KYLKKZSVPLUGCC-CMKODMSKSA-N
Formula C20H32
HBA 0
HBD 0
MW 272.48
Rotatable Bonds 4
TPSA 0.0
LogP 6.31
Number Rings 2
Number Aromatic Rings 0
Heavy Atom Count 20
Formal Charge 0
Fraction CSP3 0.7
Exact Mass 272.25
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Boswellia species Burseraceae Plantae 173701

Showing of synonyms

  • Melese A, Dagne E. (2007). Phytochemical investigation of the resins of Boswellia species collected from Kebtele area in Agew-Awi (Gojjam). M.Sc. Thesis, Addis Ababa University, Ethiopia, 2007. [View] [PubMed]
Pubchem: 11323257
Chebi: 64281
Nmrshiftdb2: 60031348

No compound-protein relationship available.

Structure

SMILES: C=C(C1)CCC(C12)CCCC2

Level: 0

Mol. Weight: 272.48 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.49
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.51
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.36
Plasma Protein Binding
71.66
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
10.1
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.5
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.88
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.1
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
2.76
Rat (Acute)
1.7
Rat (Chronic Oral)
1.54
Fathead Minnow
4.05
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
314.45
Hydration Free Energy
1.61
Log(D) at pH=7.4
4.83
Log(P)
7.03
Log S
-6.04
Log(Vapor Pressure)
-3.62
Melting Point
35.32
pKa Acid
12.68
pKa Basic
7.93
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8267
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8267
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8046
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.8046
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.8026
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 2 0.8026
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8021
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8021
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8011
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.8011
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.8003
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 2 0.8003
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7995
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7995
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7937
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7937
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7926
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7926
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7922
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7922
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7914
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7914
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7907
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7907
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7900
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7900
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7895
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7895
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7851
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7851
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7829
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7829
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7828
Gastrotropin Q6IMW5 Q6IMW5_DANRE Danio rerio 2 0.7828
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7819
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7819
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7819
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7819
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7819
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7819
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7818
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 2 0.7818
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7817
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7817
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7796
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7796
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7780
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7780
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7778
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7778
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7777
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7777
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7774
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7774
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7774
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7774
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7770
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7770
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7768
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7768
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7765
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7765
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7764
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 2 0.7764
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7755
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7755
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7749
Abscisic acid receptor PYL3 Q9SSM7 PYL3_ARATH Arabidopsis thaliana 3 0.7749
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7739
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7739
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7733
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7733
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7732
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7732
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7729
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7729
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7728
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 2 0.7728
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7714
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7714
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7697
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7697
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7677
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7677
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7671
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7671
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 2 0.7671
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 2 0.7671
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7648
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 2 0.7648
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7639
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 2 0.7639
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7627
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7627
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7616
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7616
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7606
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 2 0.7606
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7601
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7601
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7598
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7598
Trichodiene synthase P13513 TRI5_FUSSP Fusarium sporotrichioides 2 0.7598
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7598
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7581
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7581
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7553
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7553
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7512
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 2 0.7512
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7506
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7506
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7481
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7481
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7479
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 2 0.7479
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
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7467
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7467
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7435
Epoxide hydrolase Q41415 Q41415_SOLTU Solanum tuberosum 2 0.7435
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7428
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7428
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7426
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7426
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7420
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7420
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7412
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7412
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7389
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7389
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7376
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 2 0.7376
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7355
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 2 0.7355
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7349
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7349
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7318
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 2 0.7318
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7312
Aromatase P11511 CP19A_HUMAN Homo sapiens 2 0.7312
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7239
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 2 0.7239
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7088
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 2 0.7088
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7037
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 2 0.7037
Abscisic acid receptor PYL9 Q5Z8S0 PYL9_ORYSJ Oryza sativa subsp. japonica 3 0.7008
Abscisic acid receptor PYL9 Q5Z8S0 PYL9_ORYSJ Oryza sativa subsp. japonica 3 0.7008

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