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methyl (1R,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate

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 1f6094bf-8de5-486a-9ccf-8ff24fc62d8c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name methyl (1R,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate
SMILES (Canonical) CC1CCC2(CCC3(C(C2C1(C)O)CCC4C3(CCC5C4(CCC(C5(CO)CO)O)C)C)C)C(=O)OC
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3([C@@H]([C@@H]2[C@]1(C)O)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(CO)CO)O)C)C)C)C(=O)OC
InChI InChI=1S/C31H52O6/c1-19-9-14-30(25(35)37-6)16-15-27(3)20(24(30)29(19,5)36)7-8-21-26(2)12-11-23(34)31(17-32,18-33)22(26)10-13-28(21,27)4/h19-24,32-34,36H,7-18H2,1-6H3/t19-,20-,21-,22-,23+,24-,26-,27-,28-,29-,30+/m1/s1
InChI Key MIYXVUOPTHAEBR-FKFQTNBGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O6
Molecular Weight 520.70 g/mol
Exact Mass 520.37638937 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.32
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bS)-1,10-dihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9279 92.79%
Caco-2 - 0.6299 62.99%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.7608 76.08%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.9200 92.00%
OATP1B3 inhibitior - 0.2681 26.81%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7940 79.40%
P-glycoprotein inhibitior - 0.6483 64.83%
P-glycoprotein substrate - 0.5975 59.75%
CYP3A4 substrate + 0.7210 72.10%
CYP2C9 substrate - 0.6107 61.07%
CYP2D6 substrate - 0.8176 81.76%
CYP3A4 inhibition - 0.8518 85.18%
CYP2C9 inhibition - 0.7745 77.45%
CYP2C19 inhibition - 0.8312 83.12%
CYP2D6 inhibition - 0.9621 96.21%
CYP1A2 inhibition - 0.8169 81.69%
CYP2C8 inhibition - 0.5943 59.43%
CYP inhibitory promiscuity - 0.9558 95.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7240 72.40%
Eye corrosion - 0.9923 99.23%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.7141 71.41%
Skin corrosion - 0.9718 97.18%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4545 45.45%
Micronuclear - 0.9200 92.00%
Hepatotoxicity - 0.7348 73.48%
skin sensitisation - 0.9162 91.62%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.8561 85.61%
Acute Oral Toxicity (c) III 0.6054 60.54%
Estrogen receptor binding + 0.6877 68.77%
Androgen receptor binding + 0.7566 75.66%
Thyroid receptor binding + 0.5578 55.78%
Glucocorticoid receptor binding + 0.7247 72.47%
Aromatase binding + 0.6972 69.72%
PPAR gamma + 0.6030 60.30%
Honey bee toxicity - 0.7190 71.90%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8886 88.86%

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 97.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.06% 94.45%
CHEMBL204 P00734 Thrombin 93.91% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 93.65% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.45% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.17% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.15% 95.50%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.19% 92.86%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.74% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.69% 91.19%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.60% 91.24%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.27% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.56% 96.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.08% 82.69%
CHEMBL2581 P07339 Cathepsin D 84.46% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.15% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.47% 100.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.66% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.73% 96.61%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.66% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.46% 97.25%
CHEMBL233 P35372 Mu opioid receptor 81.45% 97.93%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.03% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.88% 91.07%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.84% 95.83%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 80.30% 91.83%
CHEMBL5028 O14672 ADAM10 80.02% 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.
Mussaenda pubescens

Cross-Links

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PubChem 162980592
LOTUS LTS0222101
wikiData Q105165294