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[(1R,2S,3S,3'S,6S,8R,11S,12S,13S,15R,17R,18S,20S,21R)-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-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 9b5bf24d-f2b2-4917-b401-0b86bb7dab0c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Furospirostanes and derivatives
IUPAC Name [(1R,2S,3S,3'S,6S,8R,11S,12S,13S,15R,17R,18S,20S,21R)-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H44O6/c1-15-13-30(36-26(15,3)4)28(6)24-21(34-30)12-20-19-8-7-17-11-18(32-16(2)31)9-10-27(17,5)23(19)22-14-29(20,24)25(33-22)35-28/h15,17-25H,7-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23+,24+,25+,27-,28+,29+,30-/m0/s1
InChI Key VTXVCHLLYAKBLO-IXDUNUBMSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O6
Molecular Weight 500.70 g/mol
Exact Mass 500.31378912 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.22
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,3S,3'S,6S,8R,11S,12S,13S,15R,17R,18S,20S,21R)-2',2',3',11,17-pentamethylspiro[14,16,19-trioxaheptacyclo[11.8.1.12,20.01,15.03,12.06,11.017,21]tricosane-18,5'-oxolane]-8-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 + 0.9845 98.45%
Caco-2 - 0.7013 70.13%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6646 66.46%
OATP2B1 inhibitior - 0.7129 71.29%
OATP1B1 inhibitior + 0.9012 90.12%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.6890 68.90%
P-glycoprotein inhibitior + 0.5881 58.81%
P-glycoprotein substrate + 0.5418 54.18%
CYP3A4 substrate + 0.7425 74.25%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8640 86.40%
CYP3A4 inhibition - 0.8328 83.28%
CYP2C9 inhibition - 0.8345 83.45%
CYP2C19 inhibition - 0.6560 65.60%
CYP2D6 inhibition - 0.9481 94.81%
CYP1A2 inhibition - 0.7319 73.19%
CYP2C8 inhibition + 0.5686 56.86%
CYP inhibitory promiscuity - 0.9378 93.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5801 58.01%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6393 63.93%
Skin corrosion - 0.8693 86.93%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4588 45.88%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6217 62.17%
skin sensitisation - 0.8261 82.61%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.4577 45.77%
Estrogen receptor binding + 0.7561 75.61%
Androgen receptor binding + 0.7419 74.19%
Thyroid receptor binding + 0.5681 56.81%
Glucocorticoid receptor binding + 0.7381 73.81%
Aromatase binding + 0.7575 75.75%
PPAR gamma + 0.7074 70.74%
Honey bee toxicity - 0.6623 66.23%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5855 58.55%
Fish aquatic toxicity + 0.9821 98.21%

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 98.42% 96.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 92.15% 89.05%
CHEMBL340 P08684 Cytochrome P450 3A4 91.32% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.26% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.83% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.35% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.85% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.91% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.68% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.43% 85.14%
CHEMBL204 P00734 Thrombin 85.91% 96.01%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.04% 82.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.44% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.40% 96.77%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.26% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.55% 92.50%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.24% 95.36%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.01% 96.38%
CHEMBL5028 O14672 ADAM10 81.99% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.32% 97.14%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 80.26% 97.31%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.20% 89.50%

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.
There are no matching plants.

Cross-Links

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PubChem 44584014
LOTUS LTS0140476
wikiData Q105293073