Lanosta-7,24-dien-3-one - Compound Card

Lanosta-7,24-dien-3-one

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Lanosta-7,24-dien-3-one

Structure
Zoomed Structure
  • Family: Plantae - Irvingiaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Phytosterol
Canonical Smiles CC(=CCC[C@H]([C@@H]1[C@@H](O)C[C@]2([C@@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2(C)C)C)C)C
InChI InChI=1S/C30H48O2/c1-19(2)10-9-11-20(3)26-23(31)18-30(8)22-12-13-24-27(4,5)25(32)15-16-28(24,6)21(22)14-17-29(26,30)7/h10,12,20-21,23-24,26,31H,9,11,13-18H2,1-8H3/t20-,21+,23+,24?,26-,28-,29+,30-/m1/s1
InChIKey YORJEFOAAXJWIS-IIWDCWFCSA-N
Formula C30H48O2
HBA 2
HBD 1
MW 440.71
Rotatable Bonds 4
TPSA 37.3
LogP 7.51
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.83
Exact Mass 440.37
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Desbordesia glaucescens Irvingiaceae Plantae 300981

Showing of synonyms

  • Kuete V, Dongmo Mafodong F, et al. (2017). In vitro cytotoxicity of compounds isolated from Desbordesia glaucescens against human carcinoma cell lines. South African Journal of Botany, 2017, 111, 37-43. [View]
Pubchem: 3082195

No compound-protein relationship available.

Structure

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

Level: 0

Mol. Weight: 440.71 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.75
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.64
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.36

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.89
Plasma Protein Binding
91.21
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
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.62
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.77
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.08
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
6.39
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
-47.97
Rat (Acute)
1.87
Rat (Chronic Oral)
1.53
Fathead Minnow
3.93
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
431.49
Hydration Free Energy
-3.37
Log(D) at pH=7.4
6.39
Log(P)
7.92
Log S
-6.63
Log(Vapor Pressure)
-7.48
Melting Point
156.55
pKa Acid
11.41
pKa Basic
6.27
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 0.9022
Corticosteroid-binding globulin P08185 CBG_HUMAN Homo sapiens 3 0.8871
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.8780
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.8568
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8563
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8491
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8422
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 3 0.8248
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.8183
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8167
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8162
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8037
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8018
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 3 0.7950
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7790
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7737
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7703
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7685
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.7622
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7584
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7575
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7396
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 3 0.7366
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7287
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7278
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 2 0.7263
Steroid 21-hydroxylase P08686 CP21A_HUMAN Homo sapiens 3 0.7169
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 2 0.7124
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7070
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 2 0.7019
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7008

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