9-Formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

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Internal ID f5d13771-ba25-4716-b3b3-af787af19f8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 9-formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C=O)O)C)O)C)C2C1(C)O)C)C(=O)O
SMILES (Isomeric) CC1CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C=O)O)C)O)C)C2C1(C)O)C)C(=O)O
InChI InChI=1S/C30H46O6/c1-17-9-12-30(24(34)35)14-13-27(4)18(22(30)29(17,6)36)7-8-20-25(2)11-10-21(33)26(3,16-31)23(25)19(32)15-28(20,27)5/h7,16-17,19-23,32-33,36H,8-15H2,1-6H3,(H,34,35)
InChI Key NBJMEEGTJUXGLI-UHFFFAOYSA-N
Popularity 0 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 3.80
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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131984-82-2
B0005-163722

2D Structure

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2D Structure of 9-Formyl-1,8,10-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.9915 99.15%
Caco-2 - 0.6271 62.71%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8521 85.21%
OATP2B1 inhibitior - 0.7158 71.58%
OATP1B1 inhibitior + 0.8886 88.86%
OATP1B3 inhibitior - 0.3694 36.94%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5842 58.42%
BSEP inhibitior + 0.8507 85.07%
P-glycoprotein inhibitior - 0.6677 66.77%
P-glycoprotein substrate - 0.6131 61.31%
CYP3A4 substrate + 0.6688 66.88%
CYP2C9 substrate - 0.8101 81.01%
CYP2D6 substrate - 0.8645 86.45%
CYP3A4 inhibition - 0.7841 78.41%
CYP2C9 inhibition - 0.9257 92.57%
CYP2C19 inhibition - 0.9478 94.78%
CYP2D6 inhibition - 0.9636 96.36%
CYP1A2 inhibition - 0.8610 86.10%
CYP2C8 inhibition + 0.4523 45.23%
CYP inhibitory promiscuity - 0.9745 97.45%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5986 59.86%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9414 94.14%
Skin irritation + 0.7076 70.76%
Skin corrosion - 0.9420 94.20%
Ames mutagenesis - 0.7570 75.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.6956 69.56%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7056 70.56%
Acute Oral Toxicity (c) I 0.6355 63.55%
Estrogen receptor binding + 0.7585 75.85%
Androgen receptor binding + 0.7358 73.58%
Thyroid receptor binding + 0.6000 60.00%
Glucocorticoid receptor binding + 0.7878 78.78%
Aromatase binding + 0.6670 66.70%
PPAR gamma + 0.6088 60.88%
Honey bee toxicity - 0.8371 83.71%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9959 99.59%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.94% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.46% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.70% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.21% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.11% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.84% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.36% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.49% 82.69%
CHEMBL340 P08684 Cytochrome P450 3A4 84.42% 91.19%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.38% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.50% 89.00%

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.
Uncaria tomentosa

Cross-Links

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PubChem 14633681
LOTUS LTS0097716
wikiData Q105176811