Glutinosin - Compound Card

Glutinosin

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Glutinosin

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Diterpenoid
Canonical Smiles OCC([C@@]1(C)CCC2=C(C1)CC[C@@H]1[C@]2(C)CCCC1(C)C)O
InChI InChI=1S/C20H34O2/c1-18(2)9-5-10-20(4)15-8-11-19(3,17(22)13-21)12-14(15)6-7-16(18)20/h16-17,21-22H,5-13H2,1-4H3/t16-,17?,19-,20+/m0/s1
InChIKey FTAUCLDTIVGRBJ-KOQQBVACSA-N
Formula C20H34O2
HBA 2
HBD 2
MW 306.49
Rotatable Bonds 2
TPSA 40.46
LogP 4.45
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 22
Formal Charge 0
Fraction CSP3 0.9
Exact Mass 306.26
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Lavandula multifida Lamiaceae Plantae 260634

Showing of synonyms

  • Politi M, De Tommasi N, et al. (2002). Structure and absolute configuration of new diterpenes from Lavandula multifida. Journal of Natural Products,2002,65(11),1742-1745. [View] [PubMed]
Pubchem: 13816768
Nmrshiftdb2: 70017655

No compound-protein relationship available.

Structure

SMILES: C1CCCC(=C12)CCC3C2CCCC3

Level: 0

Mol. Weight: 306.49 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.69
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.17
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.81

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.06
Plasma Protein Binding
62.69
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
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
14.06
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.54
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.22
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.54
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
0.26
Rat (Acute)
1.71
Rat (Chronic Oral)
1.83
Fathead Minnow
3.87
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
372.59
Hydration Free Energy
-5.21
Log(D) at pH=7.4
3.79
Log(P)
4.87
Log S
-4.61
Log(Vapor Pressure)
-6.4
Melting Point
144.44
pKa Acid
12.56
pKa Basic
8.89
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9050
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9050
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8882
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8882
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8854
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8854
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8818
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8818
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8748
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.8748
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8567
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8567
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8482
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.8482
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8183
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8183
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7819
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7819
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7724
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7724
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7687
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7687
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7665
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7665
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7658
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7658
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7635
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7635
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7631
Androgen receptor P10275 ANDR_HUMAN Homo sapiens 3 0.7631
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7589
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7589
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7554
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.7554
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7529
Nuclear receptor subfamily 1 group I member 3 O35627 NR1I3_MOUSE Mus musculus 3 0.7529
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7469
NPC intracellular cholesterol transporter 1 O15118 NPC1_HUMAN Homo sapiens 3 0.7469
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7467
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7467
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7308
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7308
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7281
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7281
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7215
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7215
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7126
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7126
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7121
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7121
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7004
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7004
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7001
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7001

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