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(2R,4aS,6aS,6aS,6bR,8aS,9R,10S,12S,12aS,14bS)-10,12-dihydroxy-2,4a,6a,6b,12a-pentamethyl-9-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-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 9bd04567-0536-485b-8f1c-c0a659599ab1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (2R,4aS,6aS,6aS,6bR,8aS,9R,10S,12S,12aS,14bS)-10,12-dihydroxy-2,4a,6a,6b,12a-pentamethyl-9-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H56O9/c1-18-26(38)27(39)28(40)29(44-18)43-17-19-20-9-10-34(5)24(35(20,6)25(37)15-23(19)36)8-7-21-22-16-32(3,30(41)42)12-11-31(22,2)13-14-33(21,34)4/h7,18-20,22-29,36-40H,8-17H2,1-6H3,(H,41,42)/t18-,19-,20-,22+,23-,24-,25-,26-,27+,28+,29+,31+,32+,33+,34+,35-/m0/s1
InChI Key DCZZMOKZJIBKQP-DBQYPUSDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H56O9
Molecular Weight 620.80 g/mol
Exact Mass 620.39243336 g/mol
Topological Polar Surface Area (TPSA) 157.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R,4aS,6aS,6aS,6bR,8aS,9R,10S,12S,12aS,14bS)-10,12-dihydroxy-2,4a,6a,6b,12a-pentamethyl-9-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5,6,6a,7,8,8a,9,10,11,12,13,14b-tetradecahydro-1H-picene-2-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 + 0.8745 87.45%
Caco-2 - 0.8220 82.20%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8346 83.46%
OATP2B1 inhibitior - 0.5820 58.20%
OATP1B1 inhibitior + 0.8318 83.18%
OATP1B3 inhibitior - 0.2292 22.92%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7068 70.68%
BSEP inhibitior - 0.6626 66.26%
P-glycoprotein inhibitior + 0.6776 67.76%
P-glycoprotein substrate - 0.5482 54.82%
CYP3A4 substrate + 0.7049 70.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.8808 88.08%
CYP2C9 inhibition - 0.9037 90.37%
CYP2C19 inhibition - 0.8850 88.50%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.8045 80.45%
CYP2C8 inhibition + 0.7053 70.53%
CYP inhibitory promiscuity - 0.9412 94.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7031 70.31%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9330 93.30%
Skin irritation + 0.5268 52.68%
Skin corrosion - 0.9495 94.95%
Ames mutagenesis - 0.7864 78.64%
Human Ether-a-go-go-Related Gene inhibition + 0.7631 76.31%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6694 66.94%
skin sensitisation - 0.8998 89.98%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5991 59.91%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.6447 64.47%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding - 0.5723 57.23%
Glucocorticoid receptor binding + 0.6066 60.66%
Aromatase binding + 0.6601 66.01%
PPAR gamma + 0.6032 60.32%
Honey bee toxicity - 0.7738 77.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9699 96.99%

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 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.18% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.05% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.49% 86.33%
CHEMBL4208 P20618 Proteasome component C5 88.38% 90.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.44% 97.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.30% 100.00%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.64% 94.78%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.03% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.55% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.50% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.75% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.62% 93.04%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.61% 95.89%

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 sundaicum

Cross-Links

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PubChem 45268132
LOTUS LTS0033741
wikiData Q104976172