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10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde

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 bc7b0e76-c9f3-49c0-8c52-89a0660b8ac6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C8C3(CC(C9(C8CC(CC9)(C)C=O)CO)O)C)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CC=C8C3(CC(C9(C8CC(CC9)(C)C=O)CO)O)C)C)C
InChI InChI=1S/C52H84O22/c1-47(2)29-9-12-50(5)30(8-7-23-24-15-48(3,21-55)13-14-52(24,22-56)31(58)16-51(23,50)6)49(29,4)11-10-32(47)72-45-41(74-44-40(66)37(63)34(60)26(17-53)69-44)36(62)28(20-68-45)71-46-42(38(64)35(61)27(18-54)70-46)73-43-39(65)33(59)25(57)19-67-43/h7,21,24-46,53-54,56-66H,8-20,22H2,1-6H3
InChI Key FWUBJULUZZNJHQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H84O22
Molecular Weight 1061.20 g/mol
Exact Mass 1060.54542430 g/mol
Topological Polar Surface Area (TPSA) 354.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -2.13
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-4a-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8866 88.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7527 75.27%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9007 90.07%
P-glycoprotein inhibitior + 0.7453 74.53%
P-glycoprotein substrate - 0.5610 56.10%
CYP3A4 substrate + 0.7459 74.59%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8296 82.96%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7445 74.45%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9038 90.38%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7761 77.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8177 81.77%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.8609 86.09%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.8023 80.23%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7139 71.39%
Aromatase binding + 0.6284 62.84%
PPAR gamma + 0.7840 78.40%
Honey bee toxicity - 0.6238 62.38%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9411 94.11%

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 97.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.42% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.32% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.01% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.51% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 89.14% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.95% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.41% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.15% 97.28%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.88% 86.92%
CHEMBL2581 P07339 Cathepsin D 83.75% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.66% 94.00%
CHEMBL5028 O14672 ADAM10 82.45% 97.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.31% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 81.53% 94.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.71% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.66% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.50% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.42% 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.
Myrsine pellucida

Cross-Links

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PubChem 162885098
LOTUS LTS0116857
wikiData Q105003578