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3beta,7beta,15alpha,24-Tetrahydroxy-11,23-dioxolanost-8-en-26-oic acid

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 e8a79632-b25e-483f-8ee3-3925c74ba70e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (6R)-3-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
SMILES (Canonical) CC(CC(=O)C(C(C)C(=O)O)O)C1CC(C2(C1(CC(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)C)C)O
SMILES (Isomeric) C[C@H](CC(=O)C(C(C)C(=O)O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C)O
InChI InChI=1S/C30H46O8/c1-14(10-18(32)25(36)15(2)26(37)38)16-11-22(35)30(7)24-17(31)12-20-27(3,4)21(34)8-9-28(20,5)23(24)19(33)13-29(16,30)6/h14-17,20-22,25,31,34-36H,8-13H2,1-7H3,(H,37,38)/t14-,15?,16-,17+,20+,21+,22+,25?,28+,29-,30+/m1/s1
InChI Key DHVGHNKIHZKJJA-YHRRMHMWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O8
Molecular Weight 534.70 g/mol
Exact Mass 534.31926842 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.89
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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(6R)-3-hydroxy-2-methyl-4-oxo-6-[(3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]heptanoic acid
(6R)-3-hydroxy-2-methyl-4-oxo-6-((3S,5R,7S,10S,13R,14R,15S,17R)-3,7,15-trihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta(a)phenanthren-17-yl)heptanoic acid
RefChem:95631
CHEBI:210395

2D Structure

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2D Structure of 3beta,7beta,15alpha,24-Tetrahydroxy-11,23-dioxolanost-8-en-26-oic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9843 98.43%
Caco-2 - 0.7287 72.87%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8152 81.52%
OATP2B1 inhibitior - 0.5695 56.95%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior - 0.3266 32.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7032 70.32%
BSEP inhibitior - 0.5571 55.71%
P-glycoprotein inhibitior - 0.5090 50.90%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6533 65.33%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8266 82.66%
CYP2C9 inhibition - 0.8730 87.30%
CYP2C19 inhibition - 0.8716 87.16%
CYP2D6 inhibition - 0.9606 96.06%
CYP1A2 inhibition - 0.9400 94.00%
CYP2C8 inhibition - 0.5693 56.93%
CYP inhibitory promiscuity - 0.9125 91.25%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6886 68.86%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9343 93.43%
Skin irritation + 0.7087 70.87%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.5544 55.44%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.5381 53.81%
skin sensitisation - 0.8060 80.60%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7896 78.96%
Acute Oral Toxicity (c) I 0.7332 73.32%
Estrogen receptor binding + 0.6389 63.89%
Androgen receptor binding + 0.7159 71.59%
Thyroid receptor binding + 0.5814 58.14%
Glucocorticoid receptor binding + 0.7167 71.67%
Aromatase binding + 0.6993 69.93%
PPAR gamma + 0.5822 58.22%
Honey bee toxicity - 0.7820 78.20%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.9956 99.56%

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 97.10% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.89% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.13% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.53% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 91.99% 88.84%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 86.75% 97.79%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.74% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.64% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.10% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.56% 93.00%
CHEMBL299 P17252 Protein kinase C alpha 84.24% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 83.18% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.04% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.40% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.30% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.90% 85.31%
CHEMBL2514 O95665 Neurotensin receptor 2 81.59% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.33% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.46% 93.04%
CHEMBL5028 O14672 ADAM10 80.36% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.07% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 139587025
LOTUS LTS0077858
wikiData Q77519830