6beta-Hydroxyarjunic acid

Details

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Internal ID 66168b53-9236-4871-9fbe-c04175a91663
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4aR,6aR,6aS,6bR,8R,8aR,10R,11R,12aR,14bS)-1,8,10,11-tetrahydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1O)C)C(=O)O)C
SMILES (Isomeric) C[C@@]12CC[C@]3(CCC([C@H]([C@H]3C1=CC[C@H]4[C@]2(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)O)C)O)(C)C)C(=O)O
InChI InChI=1S/C30H48O6/c1-25(2)10-12-30(24(35)36)13-11-28(6)16(20(30)23(25)34)8-9-19-27(5)14-18(32)22(33)26(3,4)21(27)17(31)15-29(19,28)7/h8,17-23,31-34H,9-15H2,1-7H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,27-,28-,29-,30+/m1/s1
InChI Key LYKPBOGDPDYKJM-MRRMTVBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H48O6
Molecular Weight 504.70 g/mol
Exact Mass 504.34508925 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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CHEMBL475889
2alpha,3beta,6beta,19alpha-Tetrahydroxyoleana-12-ene-28-oic acid

2D Structure

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2D Structure of 6beta-Hydroxyarjunic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 - 0.6290 62.90%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.8653 86.53%
OATP2B1 inhibitior - 0.5726 57.26%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.7905 79.05%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5821 58.21%
BSEP inhibitior - 0.4755 47.55%
P-glycoprotein inhibitior - 0.7862 78.62%
P-glycoprotein substrate - 0.7366 73.66%
CYP3A4 substrate + 0.6394 63.94%
CYP2C9 substrate - 0.8262 82.62%
CYP2D6 substrate - 0.8539 85.39%
CYP3A4 inhibition - 0.8734 87.34%
CYP2C9 inhibition - 0.8938 89.38%
CYP2C19 inhibition - 0.8826 88.26%
CYP2D6 inhibition - 0.9476 94.76%
CYP1A2 inhibition - 0.8863 88.63%
CYP2C8 inhibition - 0.6092 60.92%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6835 68.35%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9253 92.53%
Skin irritation + 0.6217 62.17%
Skin corrosion - 0.9496 94.96%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6135 61.35%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.5849 58.49%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5668 56.68%
Acute Oral Toxicity (c) III 0.6470 64.70%
Estrogen receptor binding + 0.6956 69.56%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.5559 55.59%
Glucocorticoid receptor binding + 0.7166 71.66%
Aromatase binding + 0.6513 65.13%
PPAR gamma + 0.5500 55.00%
Honey bee toxicity - 0.8497 84.97%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5900 59.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.27% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.95% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 87.80% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.53% 94.45%
CHEMBL2581 P07339 Cathepsin D 81.16% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 80.20% 83.82%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.13% 100.00%

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.
Combretum quadrangulare

Cross-Links

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PubChem 10577466
NPASS NPC43686
LOTUS LTS0138468
wikiData Q105159404