Stigmast-8(14)-en-3beta-ol - Compound Card

Stigmast-8(14)-en-3beta-ol

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Stigmast-8(14)-en-3beta-ol

Structure
Zoomed Structure
  • Family: Plantae - Zygophyllaceae
  • Kingdom: Plantae
  • Class: Steroid
    • Subclass: Steroid Sapogenin
Canonical Smiles CC[C@@H](C(C)C)CC[C@H]([C@H]1CCC2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](CC1CC3)O)C
InChI InChI=1S/C29H50O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25,27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,25-,27+,28+,29-/m1/s1
InChIKey YQQOGXLLGWWKQH-YZYMWTSRSA-N
Formula C29H50O
HBA 1
HBD 1
MW 414.72
Rotatable Bonds 6
TPSA 20.23
LogP 8.17
Number Rings 4
Number Aromatic Rings 0
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.93
Exact Mass 414.39
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Balanites aegyptiaca Zygophyllaceae Plantae 886265

Showing of synonyms

  • Dawidar A, Fayez M. (1969). Steroid sapogenins-xiii. The constituents of balanites aegyptiaca. Phytochemistry,1969,8(1),261-265. [View]
Pubchem: 22296811

No compound-protein relationship available.

Structure

SMILES: C1CCCC(CC2)C1C(C2=C34)CCC3CCC4

Level: 0

Mol. Weight: 414.72 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.79
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.45
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.1

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.72
Plasma Protein Binding
84.53
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
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
9.22
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
1.41
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.64
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.32
Micronucleos
Safe
NR-AhR
Safe
NR-AR
Toxic
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
-33.91
Rat (Acute)
2.26
Rat (Chronic Oral)
1.93
Fathead Minnow
4.1
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
406.73
Hydration Free Energy
-3.99
Log(D) at pH=7.4
6.56
Log(P)
8.97
Log S
-6.83
Log(Vapor Pressure)
-7.23
Melting Point
128.62
pKa Acid
13.56
pKa Basic
8.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.9567
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.9276
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9257
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9232
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.9141
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8980
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8961
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8765
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8673
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8623
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8571
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8553
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8373
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8299
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8289
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7906
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7828
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 3 0.7711
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7606
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7605
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7447
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7426
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.7403
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7395
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 3 0.7344
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.7251
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7149
Fatty acid-binding protein, liver P80226 FABPL_CHICK Gallus gallus 3 0.7147
Nuclear receptor ROR-gamma P51449 RORG_HUMAN Homo sapiens 4 0.7139
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7128
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7117

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