2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]acetaldehyde

Details

Top
Internal ID 7a23c583-c94a-4cc6-b795-9dc09be85d4b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids
IUPAC Name 2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]acetaldehyde
SMILES (Canonical) CC(C)C1CCC2(C(C1(C)CC=O)CCC3C2(CCC4(C3C(CC4)C(=C)C)C)C)C
SMILES (Isomeric) CC(C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC=O)CC[C@H]3[C@]2(CC[C@@]4([C@@H]3[C@@H](CC4)C(=C)C)C)C)C
InChI InChI=1S/C29H48O/c1-19(2)21-11-13-26(5)15-16-28(7)23(25(21)26)9-10-24-27(6,17-18-30)22(20(3)4)12-14-29(24,28)8/h18,20-25H,1,9-17H2,2-8H3/t21-,22-,23+,24+,25+,26+,27-,28+,29+/m0/s1
InChI Key HBACEWXCTMBNAR-IHQDTXMZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H48O
Molecular Weight 412.70 g/mol
Exact Mass 412.370516150 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 9.60
Atomic LogP (AlogP) 8.09
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-[(3S,4S,5R,8R,9R,10R,13R,14R,15R)-4,9,10,13-tetramethyl-3-propan-2-yl-15-prop-1-en-2-yl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]acetaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9962 99.62%
Caco-2 - 0.5223 52.23%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.4270 42.70%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8764 87.64%
OATP1B3 inhibitior - 0.2963 29.63%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8149 81.49%
P-glycoprotein inhibitior - 0.5668 56.68%
P-glycoprotein substrate - 0.5617 56.17%
CYP3A4 substrate + 0.6435 64.35%
CYP2C9 substrate - 0.6147 61.47%
CYP2D6 substrate - 0.7806 78.06%
CYP3A4 inhibition - 0.8332 83.32%
CYP2C9 inhibition - 0.8121 81.21%
CYP2C19 inhibition - 0.6436 64.36%
CYP2D6 inhibition - 0.9581 95.81%
CYP1A2 inhibition - 0.8023 80.23%
CYP2C8 inhibition - 0.6124 61.24%
CYP inhibitory promiscuity - 0.5392 53.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5746 57.46%
Eye corrosion - 0.9679 96.79%
Eye irritation - 0.9092 90.92%
Skin irritation - 0.5375 53.75%
Skin corrosion - 0.9739 97.39%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7779 77.79%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.6765 67.65%
skin sensitisation + 0.8321 83.21%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.4889 48.89%
Acute Oral Toxicity (c) III 0.8083 80.83%
Estrogen receptor binding + 0.8377 83.77%
Androgen receptor binding + 0.7293 72.93%
Thyroid receptor binding + 0.6008 60.08%
Glucocorticoid receptor binding + 0.7615 76.15%
Aromatase binding + 0.7078 70.78%
PPAR gamma + 0.5808 58.08%
Honey bee toxicity - 0.6831 68.31%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.23% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.02% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.35% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.88% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.33% 96.09%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.13% 96.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.24% 99.18%
CHEMBL233 P35372 Mu opioid receptor 89.94% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.33% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 87.34% 92.86%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.82% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 86.60% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.45% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.18% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.27% 97.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.93% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.44% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.40% 95.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.08% 91.24%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.38% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.70% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.68% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.57% 92.94%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.00% 97.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.93% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.35% 93.56%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Hoya australis

Cross-Links

Top
PubChem 101630932
LOTUS LTS0198407
wikiData Q105025163