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16-Hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

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 441aa36c-656f-415c-8b0f-6abc475bd247
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 16-hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
SMILES (Canonical) CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(C=CC(C)(C)O)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
SMILES (Isomeric) CC1(C(CCC2C1=CCC3C2(C(=O)CC4(C3(CC(C4C(C)(C(C=CC(C)(C)O)O)O)O)C)C)C)OC5C(C(C(C(O5)CO)O)O)O)C
InChI InChI=1S/C36H58O11/c1-31(2,44)14-13-23(39)36(8,45)29-20(38)15-33(5)22-11-9-18-19(35(22,7)24(40)16-34(29,33)6)10-12-25(32(18,3)4)47-30-28(43)27(42)26(41)21(17-37)46-30/h9,13-14,19-23,25-30,37-39,41-45H,10-12,15-17H2,1-8H3
InChI Key XSDOOVLJGDIBHE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H58O11
Molecular Weight 666.80 g/mol
Exact Mass 666.39791266 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 11
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Hydroxy-4,4,9,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9026 90.26%
Caco-2 - 0.8430 84.30%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8474 84.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior - 0.2724 27.24%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6568 65.68%
BSEP inhibitior + 0.6659 66.59%
P-glycoprotein inhibitior + 0.7431 74.31%
P-glycoprotein substrate - 0.5747 57.47%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8703 87.03%
CYP3A4 inhibition - 0.8752 87.52%
CYP2C9 inhibition - 0.8084 80.84%
CYP2C19 inhibition - 0.9022 90.22%
CYP2D6 inhibition - 0.9331 93.31%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition + 0.5927 59.27%
CYP inhibitory promiscuity - 0.9107 91.07%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6947 69.47%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.9183 91.83%
Skin irritation + 0.5185 51.85%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7285 72.85%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7251 72.51%
skin sensitisation - 0.9059 90.59%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6717 67.17%
Acute Oral Toxicity (c) III 0.6684 66.84%
Estrogen receptor binding + 0.7002 70.02%
Androgen receptor binding + 0.7332 73.32%
Thyroid receptor binding + 0.5294 52.94%
Glucocorticoid receptor binding + 0.7003 70.03%
Aromatase binding + 0.6605 66.05%
PPAR gamma + 0.6566 65.66%
Honey bee toxicity - 0.6692 66.92%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.74% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.66% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.30% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.45% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.57% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 86.99% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.54% 96.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.30% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.83% 91.07%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.71% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.66% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.89% 93.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.42% 86.92%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.79% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.62% 92.50%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.00% 98.00%

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.
Ibervillea sonorae

Cross-Links

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PubChem 163048763
LOTUS LTS0267447
wikiData Q105340980