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[(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-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 f71b1d15-7369-4d3a-be7e-7e5bffafc630
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-yl] acetate
SMILES (Canonical) CC1CC2(C3C(O3)(C(O2)OC)C)OC4C1C5(C(CC67CC68CCC(C(C8CC=C7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
SMILES (Isomeric) C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@@H](O2)OC)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C(C8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI InChI=1S/C38H56O11/c1-18-13-38(30-35(7,48-30)31(43-8)49-38)47-21-14-33(5)23-10-9-22-32(3,4)24(46-29-28(42)27(41)20(40)16-44-29)11-12-36(22)17-37(23,36)15-25(45-19(2)39)34(33,6)26(18)21/h10,18,20-22,24-31,40-42H,9,11-17H2,1-8H3/t18-,20-,21+,22?,24+,25-,26+,27+,28-,29+,30-,31-,33+,34-,35+,36-,37+,38-/m1/s1
InChI Key VRTVTAZDTQOYIV-JAKFOTBQSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56O11
Molecular Weight 688.80 g/mol
Exact Mass 688.38226260 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.60
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,1'S,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,18'S,21'R)-2-methoxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-13-ene]-3'-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 + 0.9285 92.85%
Caco-2 - 0.8498 84.98%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7799 77.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9536 95.36%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4530 45.30%
P-glycoprotein inhibitior + 0.7847 78.47%
P-glycoprotein substrate + 0.6522 65.22%
CYP3A4 substrate + 0.7444 74.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8782 87.82%
CYP3A4 inhibition - 0.8495 84.95%
CYP2C9 inhibition - 0.7211 72.11%
CYP2C19 inhibition - 0.8449 84.49%
CYP2D6 inhibition - 0.9137 91.37%
CYP1A2 inhibition - 0.8270 82.70%
CYP2C8 inhibition + 0.7728 77.28%
CYP inhibitory promiscuity - 0.9403 94.03%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5518 55.18%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9160 91.60%
Skin irritation - 0.6003 60.03%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4575 45.75%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.7000 70.00%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6880 68.80%
Acute Oral Toxicity (c) III 0.4144 41.44%
Estrogen receptor binding + 0.5308 53.08%
Androgen receptor binding + 0.7697 76.97%
Thyroid receptor binding - 0.5636 56.36%
Glucocorticoid receptor binding + 0.7186 71.86%
Aromatase binding + 0.7060 70.60%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.6536 65.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5055 50.55%
Fish aquatic toxicity + 0.9661 96.61%

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 98.80% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.82% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.14% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.88% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 87.38% 98.75%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.08% 97.28%
CHEMBL2581 P07339 Cathepsin D 86.54% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.45% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.19% 100.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 85.66% 83.65%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.46% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 84.97% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.83% 97.09%
CHEMBL5028 O14672 ADAM10 84.56% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.44% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.31% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.96% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.24% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.04% 92.94%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.03% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.48% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.10% 86.33%

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.
Actaea simplex
Dioscorea polystachya

Cross-Links

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PubChem 10818396
NPASS NPC269735