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(2S,8S,9R,10S,13S,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

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 203c8c03-b04b-468b-84da-afe437806a01
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
IUPAC Name (2S,8S,9R,10S,13S,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione
SMILES (Canonical) CC1(C2=CCC3C4CC(C(C4(CC(=O)C3C2(CC(C1=O)O)C)C)C(C)(C(=O)C=CC(C)(C)O)O)O)C
SMILES (Isomeric) C[C@@]12C[C@@H](C(=O)C(C1=CC[C@@H]3[C@H]2C(=O)C[C@]4([C@H]3C[C@H]([C@@H]4[C@](C)(C(=O)/C=C/C(C)(C)O)O)O)C)(C)C)O
InChI InChI=1S/C29H42O7/c1-25(2,35)11-10-21(33)29(7,36)23-17(30)12-16-15-8-9-20-26(3,4)24(34)19(32)14-28(20,6)22(15)18(31)13-27(16,23)5/h9-11,15-17,19,22-23,30,32,35-36H,8,12-14H2,1-7H3/b11-10+/t15-,16-,17+,19-,22-,23-,27-,28+,29-/m0/s1
InChI Key JTPLNLNCNOCZIB-UNJHPHRSSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H42O7
Molecular Weight 502.60 g/mol
Exact Mass 502.29305367 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.54
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,8S,9R,10S,13S,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2,16-dihydroxy-4,4,10,13-tetramethyl-1,2,7,8,9,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.6981 69.81%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7273 72.73%
OATP2B1 inhibitior - 0.8619 86.19%
OATP1B1 inhibitior + 0.8767 87.67%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8064 80.64%
BSEP inhibitior + 0.8037 80.37%
P-glycoprotein inhibitior + 0.5877 58.77%
P-glycoprotein substrate + 0.5314 53.14%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8818 88.18%
CYP3A4 inhibition - 0.7343 73.43%
CYP2C9 inhibition - 0.9070 90.70%
CYP2C19 inhibition - 0.9025 90.25%
CYP2D6 inhibition - 0.9461 94.61%
CYP1A2 inhibition - 0.9045 90.45%
CYP2C8 inhibition + 0.5859 58.59%
CYP inhibitory promiscuity - 0.8682 86.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5708 57.08%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9308 93.08%
Skin irritation + 0.6094 60.94%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.6744 67.44%
Human Ether-a-go-go-Related Gene inhibition - 0.4298 42.98%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5071 50.71%
skin sensitisation - 0.7211 72.11%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.6194 61.94%
Acute Oral Toxicity (c) I 0.8231 82.31%
Estrogen receptor binding + 0.7672 76.72%
Androgen receptor binding + 0.7296 72.96%
Thyroid receptor binding + 0.6306 63.06%
Glucocorticoid receptor binding + 0.8348 83.48%
Aromatase binding + 0.7347 73.47%
PPAR gamma - 0.5000 50.00%
Honey bee toxicity - 0.6150 61.50%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9940 99.40%

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 97.50% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.07% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.14% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.89% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.19% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.58% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 89.97% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.02% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.73% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.80% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.47% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.02% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 85.87% 93.04%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.09% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.02% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 81.50% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 81.08% 94.73%
CHEMBL2179 P04062 Beta-glucocerebrosidase 80.97% 85.31%

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.
Helicteres angustifolia

Cross-Links

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PubChem 163066852
LOTUS LTS0268759
wikiData Q105134915