Kulonate - Compound Card

Kulonate

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Kulonate

Structure
Zoomed Structure
  • Family: Plantae - Meliaceae
  • Kingdom: Plantae
  • Class: Terpenoid
    • Subclass: Triterpenoid
Canonical Smiles CC(=CCC[C@@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C)C(=O)C)C
InChI InChI=1S/C31H48O3/c1-19(2)10-9-11-21(20(3)32)27-24(33)18-31(8)23-12-13-25-28(4,5)26(34)15-16-29(25,6)22(23)14-17-30(27,31)7/h10,12,21-22,24-25,27,33H,9,11,13-18H2,1-8H3/t21-,22+,24+,25+,27-,29-,30+,31-/m1/s1
InChIKey WHXWXHWHTQFRIM-RTQLNCQASA-N
Formula C31H48O3
HBA 3
HBD 1
MW 468.72
Rotatable Bonds 5
TPSA 54.37
LogP 7.08
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 34
Formal Charge 0
Fraction CSP3 0.81
Exact Mass 468.36
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Melia volkensii Meliaceae Plantae 643111

Showing of synonyms

  • Cantrell CL, Rajab MS, et al. (1999). Antimycobacterial triterpenes from Melia volkensii.. Journal of Natural Products,1999,62(4),546-548. [View] [PubMed]
Pubchem: 44559093
Nmrshiftdb2: 70016421

No compound-protein relationship available.

Structure

SMILES: C1CCC(C12)CCC3C2=CCC4C3CCC(=O)C4

Level: 0

Mol. Weight: 468.72 g/mol

Antimycobacterial

Absorption

Caco-2 (logPapp)
-4.64
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.67
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.27

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.96
Plasma Protein Binding
96.31
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
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
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.1
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.99
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.73
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Safe
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
-114.94
Rat (Acute)
2.19
Rat (Chronic Oral)
1.71
Fathead Minnow
3.92
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
470.33
Hydration Free Energy
-2.57
Log(D) at pH=7.4
5.62
Log(P)
6.62
Log S
-6.15
Log(Vapor Pressure)
-8.22
Melting Point
173.27
pKa Acid
10.56
pKa Basic
4.27
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 0.9038
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9038
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8764
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8764
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8597
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8597
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8562
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8562
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8523
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8523
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8484
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8484
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8246
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8246
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7935
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7935
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7751
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.7751
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7716
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7716
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7665
Mineralocorticoid receptor P08235 MCR_HUMAN Homo sapiens 3 0.7665
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7654
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7654
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7633
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7633
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7612
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.7612
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7575
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7575
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7499
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7499
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7456
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7456
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7386
Protein BRASSINOSTEROID INSENSITIVE 1 O22476 BRI1_ARATH Arabidopsis thaliana 3 0.7386
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7383
11-beta-hydroxysteroid dehydrogenase 1 P50172 DHI1_MOUSE Mus musculus 3 0.7383
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7349
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7349
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7309
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7309
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7222
Progesterone receptor P06401 PRGR_HUMAN Homo sapiens 3 0.7222
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7190
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7190
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7108
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7108
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7092
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7092
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7065
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7065
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7037
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7037
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7028
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7028

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