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[(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,15-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-16-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 1323b0ca-d99e-42f1-a057-68561f5d61a0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name [(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,15-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-16-yl] acetate
SMILES (Canonical) CC1CC2(C(C3C(O2)CC4C3(CC(C5C4CCC6C5(CC(C(C6)OC(=O)C)O)C)O)C)(C)O)OC1(C)C
SMILES (Isomeric) C[C@H]1C[C@@]2([C@]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(C[C@@H]([C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@H](C6)OC(=O)C)O)C)O)C)(C)O)OC1(C)C
InChI InChI=1S/C30H48O7/c1-15-12-30(37-26(15,3)4)29(7,34)25-23(36-30)11-19-18-9-8-17-10-22(35-16(2)31)20(32)13-27(17,5)24(18)21(33)14-28(19,25)6/h15,17-25,32-34H,8-14H2,1-7H3/t15-,17-,18-,19-,20+,21-,22-,23-,24+,25-,27-,28-,29+,30-/m0/s1
InChI Key CLRGSPLGNCTOOL-AYFPVZIASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.81
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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BDBM50482557

2D Structure

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2D Structure of [(1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,15R,16S,18S)-7,11,15-trihydroxy-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-16-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 + 0.9750 97.50%
Caco-2 - 0.7709 77.09%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7737 77.37%
OATP2B1 inhibitior - 0.5734 57.34%
OATP1B1 inhibitior + 0.9080 90.80%
OATP1B3 inhibitior + 0.8130 81.30%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7071 70.71%
BSEP inhibitior - 0.6432 64.32%
P-glycoprotein inhibitior - 0.4909 49.09%
P-glycoprotein substrate + 0.5781 57.81%
CYP3A4 substrate + 0.7301 73.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.7332 73.32%
CYP2C9 inhibition - 0.8424 84.24%
CYP2C19 inhibition - 0.8153 81.53%
CYP2D6 inhibition - 0.9620 96.20%
CYP1A2 inhibition - 0.7801 78.01%
CYP2C8 inhibition + 0.4823 48.23%
CYP inhibitory promiscuity - 0.9482 94.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5196 51.96%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9347 93.47%
Skin irritation + 0.5086 50.86%
Skin corrosion - 0.8971 89.71%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5057 50.57%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7717 77.17%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4528 45.28%
Acute Oral Toxicity (c) I 0.5112 51.12%
Estrogen receptor binding + 0.6320 63.20%
Androgen receptor binding + 0.6804 68.04%
Thyroid receptor binding - 0.4915 49.15%
Glucocorticoid receptor binding + 0.6712 67.12%
Aromatase binding + 0.7248 72.48%
PPAR gamma + 0.5796 57.96%
Honey bee toxicity - 0.6269 62.69%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9679 96.79%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.15% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.15% 91.11%
CHEMBL204 P00734 Thrombin 94.71% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.62% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.56% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.85% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.08% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.86% 92.94%
CHEMBL259 P32245 Melanocortin receptor 4 84.18% 95.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.97% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.70% 96.77%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.42% 97.28%
CHEMBL5255 O00206 Toll-like receptor 4 81.40% 92.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.95% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.87% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.60% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.47% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 80.22% 90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 20833540
LOTUS LTS0254788
wikiData Q104963849