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[(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

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 b2d38279-2430-46f6-9121-59b6f869f9da
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives
IUPAC Name [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate
SMILES (Canonical) CC(C1CCC2C1(CCC3C2C(CC4=CC(=O)CC(C34C)OC(=O)C)O)C)C5CC6(C(OC(O5)(O6)C)(C)C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)C[C@@H]([C@]34C)OC(=O)C)O)C)[C@H]5C[C@@]6(C(O[C@](O5)(O6)C)(C)C)C
InChI InChI=1S/C32H48O7/c1-17(25-16-30(6)28(3,4)38-32(8,37-25)39-30)21-9-10-22-27-23(11-12-29(21,22)5)31(7)19(14-24(27)35)13-20(34)15-26(31)36-18(2)33/h13,17,21-27,35H,9-12,14-16H2,1-8H3/t17-,21+,22-,23-,24+,25+,26-,27-,29+,30+,31-,32-/m0/s1
InChI Key HEBROYHHPIXDBB-QSTAQVJRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O7
Molecular Weight 544.70 g/mol
Exact Mass 544.34000387 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 4.80
Atomic LogP (AlogP) 5.33
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-oxo-17-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-1-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.7490 74.90%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8113 81.13%
OATP2B1 inhibitior - 0.8610 86.10%
OATP1B1 inhibitior + 0.8213 82.13%
OATP1B3 inhibitior + 0.8428 84.28%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.7361 73.61%
P-glycoprotein inhibitior + 0.7628 76.28%
P-glycoprotein substrate + 0.5580 55.80%
CYP3A4 substrate + 0.7522 75.22%
CYP2C9 substrate - 0.7853 78.53%
CYP2D6 substrate - 0.8924 89.24%
CYP3A4 inhibition - 0.6282 62.82%
CYP2C9 inhibition - 0.7901 79.01%
CYP2C19 inhibition - 0.8550 85.50%
CYP2D6 inhibition - 0.9251 92.51%
CYP1A2 inhibition - 0.6880 68.80%
CYP2C8 inhibition + 0.5605 56.05%
CYP inhibitory promiscuity - 0.9194 91.94%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4584 45.84%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9389 93.89%
Skin irritation - 0.5112 51.12%
Skin corrosion - 0.9026 90.26%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3953 39.53%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5273 52.73%
skin sensitisation - 0.8262 82.62%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5672 56.72%
Acute Oral Toxicity (c) III 0.3880 38.80%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.7928 79.28%
Thyroid receptor binding + 0.5593 55.93%
Glucocorticoid receptor binding + 0.7993 79.93%
Aromatase binding + 0.7625 76.25%
PPAR gamma + 0.6761 67.61%
Honey bee toxicity - 0.6985 69.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5550 55.50%
Fish aquatic toxicity + 0.9905 99.05%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.95% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.92% 100.00%
CHEMBL2581 P07339 Cathepsin D 93.29% 98.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 91.83% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.82% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.83% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 88.36% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.26% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.66% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.29% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.26% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.61% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.18% 82.69%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.34% 94.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.10% 95.89%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.48% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.93% 95.89%

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.
Petunia integrifolia

Cross-Links

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PubChem 163083300
LOTUS LTS0125991
wikiData Q105026730