2-Formyl-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Details

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Internal ID 10bdd8b3-993e-4b33-80fb-1d3dc34dac78
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-formyl-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C=O
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)O)C=O
InChI InChI=1S/C30H46O5/c1-25(17-31)12-14-30(24(34)35)15-13-28(4)19(20(30)16-25)6-7-22-26(2)10-9-23(33)27(3,18-32)21(26)8-11-29(22,28)5/h6,17,20-23,32-33H,7-16,18H2,1-5H3,(H,34,35)
InChI Key QQDSGCSWEAVLAF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 5.10
Atomic LogP (AlogP) 5.39
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Formyl-10-hydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,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 + 0.9773 97.73%
Caco-2 - 0.6313 63.13%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8501 85.01%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8549 85.49%
OATP1B3 inhibitior - 0.3567 35.67%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5470 54.70%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior - 0.7032 70.32%
P-glycoprotein substrate - 0.6924 69.24%
CYP3A4 substrate + 0.6623 66.23%
CYP2C9 substrate - 0.6508 65.08%
CYP2D6 substrate - 0.8577 85.77%
CYP3A4 inhibition - 0.7229 72.29%
CYP2C9 inhibition - 0.9124 91.24%
CYP2C19 inhibition - 0.9395 93.95%
CYP2D6 inhibition - 0.9472 94.72%
CYP1A2 inhibition - 0.9081 90.81%
CYP2C8 inhibition + 0.4835 48.35%
CYP inhibitory promiscuity - 0.9342 93.42%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7215 72.15%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9394 93.94%
Skin irritation + 0.5814 58.14%
Skin corrosion - 0.9609 96.09%
Ames mutagenesis - 0.8300 83.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3994 39.94%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.8309 83.09%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5796 57.96%
Acute Oral Toxicity (c) III 0.8019 80.19%
Estrogen receptor binding + 0.7559 75.59%
Androgen receptor binding + 0.7075 70.75%
Thyroid receptor binding + 0.5856 58.56%
Glucocorticoid receptor binding + 0.8024 80.24%
Aromatase binding + 0.7155 71.55%
PPAR gamma + 0.6198 61.98%
Honey bee toxicity - 0.8655 86.55%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.9895 98.95%

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 91.88% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.59% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.72% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.02% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.90% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.69% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.50% 100.00%
CHEMBL2916 O14746 Telomerase reverse transcriptase 84.03% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.51% 95.17%
CHEMBL5028 O14672 ADAM10 81.80% 97.50%

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.
Phytolacca dodecandra

Cross-Links

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PubChem 163068537
LOTUS LTS0086760
wikiData Q105225767