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(2S,3R,5R,9S,10R,11R,13R,14S,17R)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-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 df5485b0-2c98-42d2-a68f-e3f0fc3b6f05
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name (2S,3R,5R,9S,10R,11R,13R,14S,17R)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)CCC1C(OC(O1)(C)C)(C)C2CCC3(C2(CC(C4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O
SMILES (Isomeric) CC(C)CC[C@H]1[C@@](OC(O1)(C)C)(C)[C@@H]2CC[C@@]3([C@@]2(C[C@H]([C@@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)O)C)O
InChI InChI=1S/C30H48O7/c1-16(2)8-9-24-29(7,37-26(3,4)36-24)23-10-11-30(35)18-13-19(31)17-12-20(32)21(33)14-27(17,5)25(18)22(34)15-28(23,30)6/h13,16-17,20-25,32-35H,8-12,14-15H2,1-7H3/t17-,20+,21-,22+,23+,24-,25-,27-,28+,29+,30+/m0/s1
InChI Key HNFIAGLFDMBJTE-MUSKDTLOSA-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 2.30
Atomic LogP (AlogP) 3.51
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 (2S,3R,5R,9S,10R,11R,13R,14S,17R)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(4R,5S)-2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-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 + 0.9875 98.75%
Caco-2 + 0.5076 50.76%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.8363 83.63%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.8749 87.49%
OATP1B3 inhibitior + 0.9027 90.27%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.5520 55.20%
P-glycoprotein inhibitior - 0.4879 48.79%
P-glycoprotein substrate + 0.5828 58.28%
CYP3A4 substrate + 0.6971 69.71%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8883 88.83%
CYP3A4 inhibition - 0.6127 61.27%
CYP2C9 inhibition - 0.8367 83.67%
CYP2C19 inhibition - 0.8282 82.82%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.8942 89.42%
CYP2C8 inhibition - 0.6044 60.44%
CYP inhibitory promiscuity - 0.8604 86.04%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4437 44.37%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9317 93.17%
Skin irritation + 0.5889 58.89%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4061 40.61%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5634 56.34%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8726 87.26%
Acute Oral Toxicity (c) III 0.4361 43.61%
Estrogen receptor binding + 0.7055 70.55%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.5405 54.05%
Glucocorticoid receptor binding + 0.7545 75.45%
Aromatase binding + 0.7293 72.93%
PPAR gamma + 0.5458 54.58%
Honey bee toxicity - 0.8211 82.11%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9939 99.39%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.41% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.92% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.57% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.08% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.24% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.98% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.77% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.00% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.35% 94.78%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.93% 85.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.59% 95.50%
CHEMBL1871 P10275 Androgen Receptor 80.31% 96.43%

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.
Vitex strickeri

Cross-Links

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PubChem 163078310
LOTUS LTS0096106
wikiData Q105030839