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2,3,5-trihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 752d8701-65f8-45ec-927b-42ed08f8d430
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3,5-trihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC1(OC(C(O1)(C)C2CCC3C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)CCC(C)(C)O)C
SMILES (Isomeric) CC1(OC(C(O1)(C)C2CCC3C2(CCC4C3=CC(=O)C5(C4(CC(C(C5)O)O)C)O)C)CCC(C)(C)O)C
InChI InChI=1S/C30H48O7/c1-25(2,34)12-11-24-29(7,37-26(3,4)36-24)22-9-8-18-17-14-23(33)30(35)16-21(32)20(31)15-28(30,6)19(17)10-13-27(18,22)5/h14,18-22,24,31-32,34-35H,8-13,15-16H2,1-7H3
InChI Key KQOBFISXTUAIFI-UHFFFAOYSA-N
Popularity 0 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) 116.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,5-trihydroxy-17-[5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9741 97.41%
Caco-2 - 0.5643 56.43%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7848 78.48%
OATP2B1 inhibitior - 0.7183 71.83%
OATP1B1 inhibitior + 0.8737 87.37%
OATP1B3 inhibitior + 0.8831 88.31%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8413 84.13%
P-glycoprotein inhibitior - 0.4591 45.91%
P-glycoprotein substrate - 0.5411 54.11%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8886 88.86%
CYP3A4 inhibition - 0.7168 71.68%
CYP2C9 inhibition - 0.8386 83.86%
CYP2C19 inhibition - 0.8483 84.83%
CYP2D6 inhibition - 0.9478 94.78%
CYP1A2 inhibition - 0.9130 91.30%
CYP2C8 inhibition + 0.4437 44.37%
CYP inhibitory promiscuity - 0.8737 87.37%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4293 42.93%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9359 93.59%
Skin irritation + 0.5759 57.59%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis - 0.7124 71.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3646 36.46%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6277 62.77%
skin sensitisation - 0.8459 84.59%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8450 84.50%
Acute Oral Toxicity (c) I 0.5982 59.82%
Estrogen receptor binding + 0.6916 69.16%
Androgen receptor binding + 0.7321 73.21%
Thyroid receptor binding + 0.6076 60.76%
Glucocorticoid receptor binding + 0.8064 80.64%
Aromatase binding + 0.7346 73.46%
PPAR gamma + 0.5647 56.47%
Honey bee toxicity - 0.8322 83.22%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9914 99.14%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.48% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.89% 96.61%
CHEMBL2581 P07339 Cathepsin D 93.73% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.55% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.17% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.42% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.37% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.63% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.77% 97.28%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.49% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.06% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 84.71% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.87% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.70% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.08% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.03% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.89% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.83% 94.00%
CHEMBL1977 P11473 Vitamin D receptor 80.80% 99.43%

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.
Stachyurus himalaicus

Cross-Links

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PubChem 162931246
LOTUS LTS0200240
wikiData Q105144662