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2-[6-[2-[[4,8a-Bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 dbb3bfc1-bdff-4d9c-910d-10ee6a79ee13
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 2-[6-[2-[[4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6=CC=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)C)C)C)O)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6=CC=C8C7(CCC9(C8CC(CC9)(C)C)CO)C)C)C)C)O)CO)O)O)O
InChI InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,27-30,32-48,55-67H,11-23H2,1-8H3
InChI Key RFFFBJFFVFWIQF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H88O21
Molecular Weight 1073.30 g/mol
Exact Mass 1072.58180981 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 21
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 2-[6-[2-[[4,8a-Bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6624 66.24%
Caco-2 - 0.8849 88.49%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8215 82.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8673 86.73%
OATP1B3 inhibitior - 0.4699 46.99%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.8617 86.17%
P-glycoprotein inhibitior + 0.7464 74.64%
P-glycoprotein substrate - 0.5381 53.81%
CYP3A4 substrate + 0.7137 71.37%
CYP2C9 substrate - 0.8140 81.40%
CYP2D6 substrate - 0.8390 83.90%
CYP3A4 inhibition - 0.9574 95.74%
CYP2C9 inhibition - 0.8723 87.23%
CYP2C19 inhibition - 0.8879 88.79%
CYP2D6 inhibition - 0.9407 94.07%
CYP1A2 inhibition - 0.8680 86.80%
CYP2C8 inhibition + 0.6655 66.55%
CYP inhibitory promiscuity - 0.9298 92.98%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6302 63.02%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.6831 68.31%
Skin corrosion - 0.9498 94.98%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7083 70.83%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.7802 78.02%
skin sensitisation - 0.8935 89.35%
Respiratory toxicity - 0.6111 61.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity - 0.8125 81.25%
Nephrotoxicity - 0.8668 86.68%
Acute Oral Toxicity (c) III 0.7395 73.95%
Estrogen receptor binding + 0.8040 80.40%
Androgen receptor binding + 0.7513 75.13%
Thyroid receptor binding + 0.5229 52.29%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.6542 65.42%
PPAR gamma + 0.7999 79.99%
Honey bee toxicity - 0.5975 59.75%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9438 94.38%

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 96.43% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.38% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.37% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 87.92% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.28% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.26% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.23% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.04% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 84.42% 95.93%
CHEMBL2581 P07339 Cathepsin D 83.39% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.09% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.96% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.63% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.46% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.32% 94.00%

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.
Buddleja officinalis

Cross-Links

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PubChem 73798308
LOTUS LTS0269707
wikiData Q105235348