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[21-Formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate

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 c111b8db-ad87-47f7-aded-3a8cfd19c196
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [21-formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate
SMILES (Canonical) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C
SMILES (Isomeric) CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)CC7C8(C3(CC(C9(C8CC(C(C9)OC(=O)C1=CC=CC=C1)(C)C=O)C)O)C)O7)C)C
InChI InChI=1S/C54H80O20/c1-48(2)29-13-16-52(6)30(17-34-54(74-34)31-18-49(3,24-57)35(71-44(66)25-11-9-8-10-12-25)20-51(31,5)32(58)19-53(52,54)7)50(29,4)15-14-33(48)72-47-43(73-46-42(65)40(63)37(60)27(22-56)69-46)38(61)28(23-67-47)70-45-41(64)39(62)36(59)26(21-55)68-45/h8-12,24,26-43,45-47,55-56,58-65H,13-23H2,1-7H3
InChI Key RTMPAEPNXWUCGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H80O20
Molecular Weight 1049.20 g/mol
Exact Mass 1048.52429494 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.48
H-Bond Acceptor 20
H-Bond Donor 10
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [21-Formyl-17-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5761 57.61%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8714 87.14%
Subcellular localzation Mitochondria 0.7186 71.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7710 77.10%
OATP1B3 inhibitior + 0.8660 86.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9320 93.20%
P-glycoprotein inhibitior + 0.7456 74.56%
P-glycoprotein substrate + 0.6032 60.32%
CYP3A4 substrate + 0.7574 75.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8532 85.32%
CYP3A4 inhibition - 0.6296 62.96%
CYP2C9 inhibition - 0.7888 78.88%
CYP2C19 inhibition - 0.8330 83.30%
CYP2D6 inhibition - 0.9438 94.38%
CYP1A2 inhibition - 0.8529 85.29%
CYP2C8 inhibition + 0.8143 81.43%
CYP inhibitory promiscuity - 0.9816 98.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6936 69.36%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9000 90.00%
Skin irritation - 0.7448 74.48%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.5840 58.40%
Human Ether-a-go-go-Related Gene inhibition + 0.7303 73.03%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6925 69.25%
skin sensitisation - 0.9046 90.46%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6866 68.66%
Acute Oral Toxicity (c) III 0.4788 47.88%
Estrogen receptor binding + 0.7732 77.32%
Androgen receptor binding + 0.7598 75.98%
Thyroid receptor binding + 0.5797 57.97%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.6202 62.02%
PPAR gamma + 0.7911 79.11%
Honey bee toxicity - 0.6502 65.02%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9500 95.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.53% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.92% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.70% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 93.29% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.04% 89.44%
CHEMBL5028 O14672 ADAM10 92.67% 97.50%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 92.58% 94.23%
CHEMBL2581 P07339 Cathepsin D 92.32% 98.95%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.28% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.88% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.95% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.20% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.83% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.63% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.86% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.84% 97.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.81% 89.67%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.23% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.00% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 80.24% 92.98%

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.
Avena sativa

Cross-Links

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PubChem 4483252
NPASS NPC5502