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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d44fc332-d38c-4c67-bcb2-82c5e77b9922
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
IUPAC Name 2-[(3R,4R,5R,8R,9R,10R,13R,14S,15R)-4-(carboxymethyl)-15-(3-hydroxyprop-1-en-2-yl)-4,9,10,13-tetramethyl-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2-methylpropanoic acid
SMILES (Canonical) CC12CCC(C1C3CCC4C(C3(CC2)C)(CCC(C4(C)CC(=O)O)C(C)(C)C(=O)O)C)C(=C)CO
SMILES (Isomeric) C[C@]12CC[C@H]([C@@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@H]([C@]4(C)CC(=O)O)C(C)(C)C(=O)O)C)C(=C)CO
InChI InChI=1S/C30H48O5/c1-18(17-31)19-10-12-27(4)14-15-29(6)20(24(19)27)8-9-22-28(5,16-23(32)33)21(11-13-30(22,29)7)26(2,3)25(34)35/h19-22,24,31H,1,8-17H2,2-7H3,(H,32,33)(H,34,35)/t19-,20+,21-,22+,24+,27+,28-,29+,30+/m0/s1
InChI Key XVLZBLIJCJDTKJ-ADGLXWGESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O5
Molecular Weight 488.70 g/mol
Exact Mass 488.35017463 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 7.50
Atomic LogP (AlogP) 6.40
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9775 97.75%
Caco-2 - 0.6417 64.17%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior - 0.5705 57.05%
OATP1B1 inhibitior + 0.8733 87.33%
OATP1B3 inhibitior + 0.8222 82.22%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5843 58.43%
BSEP inhibitior + 0.8590 85.90%
P-glycoprotein inhibitior - 0.6549 65.49%
P-glycoprotein substrate - 0.6932 69.32%
CYP3A4 substrate + 0.6779 67.79%
CYP2C9 substrate - 0.6197 61.97%
CYP2D6 substrate - 0.8732 87.32%
CYP3A4 inhibition - 0.6836 68.36%
CYP2C9 inhibition - 0.8826 88.26%
CYP2C19 inhibition - 0.9378 93.78%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8917 89.17%
CYP2C8 inhibition + 0.4783 47.83%
CYP inhibitory promiscuity - 0.8038 80.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.5126 51.26%
Skin corrosion - 0.9629 96.29%
Ames mutagenesis - 0.7670 76.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6620 66.20%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6473 64.73%
skin sensitisation - 0.6111 61.11%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6836 68.36%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5580 55.80%
Acute Oral Toxicity (c) III 0.7827 78.27%
Estrogen receptor binding + 0.7155 71.55%
Androgen receptor binding + 0.7738 77.38%
Thyroid receptor binding + 0.5463 54.63%
Glucocorticoid receptor binding + 0.7552 75.52%
Aromatase binding + 0.7054 70.54%
PPAR gamma + 0.5751 57.51%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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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 98.54% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.67% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.16% 96.38%
CHEMBL2581 P07339 Cathepsin D 93.48% 98.95%
CHEMBL204 P00734 Thrombin 93.28% 96.01%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.66% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.58% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.44% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.39% 93.04%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.55% 90.93%
CHEMBL233 P35372 Mu opioid receptor 86.34% 97.93%
CHEMBL220 P22303 Acetylcholinesterase 85.70% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 84.84% 97.79%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.26% 85.14%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.10% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.00% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.91% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.70% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.67% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.27% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.84% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.74% 82.69%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.30% 100.00%

Plants that contains it

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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.
Microtropis fokienensis

Cross-Links

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PubChem 25017710
LOTUS LTS0041077
wikiData Q105342958