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(1R,3S,4R,5R,10S,11R,13R,14R,17R)-1,3,11-trihydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic 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 2f46486b-d7d0-4665-98c7-8ef845958610
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3S,4R,5R,10S,11R,13R,14R,17R)-1,3,11-trihydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17-,18-,20-,21-,22-,23+,27+,28-,29-,30-/m1/s1
InChI Key KDPKGPAHQJHMQT-SYGGIMJSSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O6
Molecular Weight 502.70 g/mol
Exact Mass 502.32943918 g/mol
Topological Polar Surface Area (TPSA) 115.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3S,4R,5R,10S,11R,13R,14R,17R)-1,3,11-trihydroxy-4,10,13,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-7-oxo-1,2,3,5,6,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.5826 58.26%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7759 77.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7969 79.69%
OATP1B3 inhibitior - 0.2346 23.46%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7689 76.89%
P-glycoprotein inhibitior - 0.4620 46.20%
P-glycoprotein substrate + 0.5296 52.96%
CYP3A4 substrate + 0.6695 66.95%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8016 80.16%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9523 95.23%
CYP2D6 inhibition - 0.9597 95.97%
CYP1A2 inhibition - 0.9112 91.12%
CYP2C8 inhibition - 0.6487 64.87%
CYP inhibitory promiscuity - 0.8717 87.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6651 66.51%
Eye corrosion - 0.9942 99.42%
Eye irritation - 0.9366 93.66%
Skin irritation + 0.7283 72.83%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6581 65.81%
Human Ether-a-go-go-Related Gene inhibition - 0.5186 51.86%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.6020 60.20%
skin sensitisation - 0.7529 75.29%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6187 61.87%
Acute Oral Toxicity (c) I 0.8765 87.65%
Estrogen receptor binding + 0.6837 68.37%
Androgen receptor binding + 0.7170 71.70%
Thyroid receptor binding + 0.6462 64.62%
Glucocorticoid receptor binding + 0.7758 77.58%
Aromatase binding + 0.7509 75.09%
PPAR gamma + 0.5957 59.57%
Honey bee toxicity - 0.7457 74.57%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9962 99.62%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.21% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.51% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.53% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 90.84% 90.17%
CHEMBL2581 P07339 Cathepsin D 90.72% 98.95%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.54% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.33% 93.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.77% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.19% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 87.38% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.25% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.78% 97.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.27% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.18% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.75% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.82% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.56% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.04% 97.25%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.98% 93.04%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.44% 82.69%

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 44566511
LOTUS LTS0052797
wikiData Q105139307