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(1R,2R,4aR,6aR,6aS,6bS,8aS,9S,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-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

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 b2ed8c41-4e40-4fb1-93e2-b8ed141d34c1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,2R,4aR,6aR,6aS,6bS,8aS,9S,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-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)
SMILES (Isomeric)
InChI InChI=1S/C41H66O14/c1-20-9-14-41(35(49)50)16-15-38(4)21(32(41)40(20,6)51)7-8-25-36(2)12-11-26(37(3,19-43)24(36)10-13-39(25,38)5)54-33-30(48)31(22(44)18-52-33)55-34-29(47)28(46)27(45)23(17-42)53-34/h7,20,22-34,42-48,51H,8-19H2,1-6H3,(H,49,50)/t20-,22+,23+,24+,25-,26+,27-,28+,29-,30-,31-,32+,33+,34+,36+,37-,38-,39+,40-,41-/m1/s1
InChI Key MJDOOZONFGAIJA-BVOWSXPNSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O14
Molecular Weight 783.00 g/mol
Exact Mass 782.44525677 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,4aR,6aR,6aS,6bS,8aS,9S,10S,12aR,14bR)-10-[(2S,3R,4R,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-9-(hydroxymethyl)-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 + 0.7336 73.36%
Caco-2 - 0.8829 88.29%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8246 82.46%
OATP2B1 inhibitior - 0.8729 87.29%
OATP1B1 inhibitior + 0.7943 79.43%
OATP1B3 inhibitior - 0.4366 43.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6526 65.26%
BSEP inhibitior - 0.6090 60.90%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate - 0.5749 57.49%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8856 88.56%
CYP3A4 inhibition - 0.9357 93.57%
CYP2C9 inhibition - 0.9347 93.47%
CYP2C19 inhibition - 0.9271 92.71%
CYP2D6 inhibition - 0.9492 94.92%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition + 0.6891 68.91%
CYP inhibitory promiscuity - 0.9709 97.09%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6290 62.90%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.5531 55.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.7324 73.24%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7434 74.34%
skin sensitisation - 0.9157 91.57%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.7203 72.03%
Acute Oral Toxicity (c) III 0.6947 69.47%
Estrogen receptor binding + 0.7211 72.11%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding - 0.6362 63.62%
Glucocorticoid receptor binding + 0.6178 61.78%
Aromatase binding + 0.6260 62.60%
PPAR gamma + 0.7188 71.88%
Honey bee toxicity - 0.7223 72.23%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9206 92.06%

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 95.80% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.73% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.73% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.38% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 87.88% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 85.56% 95.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.37% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.97% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 84.29% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL5028 O14672 ADAM10 83.30% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.36% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.20% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.41% 94.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.08% 95.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.02% 91.07%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.13% 96.90%

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.
Rosenbergiodendron formosum

Cross-Links

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PubChem 162844904
LOTUS LTS0088699
wikiData Q105165358