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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-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one

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 6b4cae3b-f86a-4d8d-93f0-dcdc5079e9f5
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-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one
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(C91C8CC(CC9)(C(=O)OC1)C)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(C91C8CC(CC9)(C(=O)OC1)C)O)C)C)C
InChI InChI=1S/C52H82O22/c1-47(2)28-9-12-50(5)29(8-7-22-23-15-48(3)13-14-52(23,21-68-46(48)65)30(56)16-51(22,50)6)49(28,4)11-10-31(47)72-44-40(74-43-39(64)36(61)33(58)25(17-53)69-43)35(60)27(20-67-44)71-45-41(37(62)34(59)26(18-54)70-45)73-42-38(63)32(57)24(55)19-66-42/h7,23-45,53-64H,8-21H2,1-6H3
InChI Key ROPOEQNSKTYTNX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H82O22
Molecular Weight 1059.20 g/mol
Exact Mass 1058.52977424 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -1.77
H-Bond Acceptor 22
H-Bond Donor 12
Rotatable Bonds 10

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-2-hydroxy-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[18.3.2.01,18.04,17.05,14.08,13]pentacos-16-en-21-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7902 79.02%
Caco-2 - 0.8870 88.70%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.8267 82.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7628 76.28%
OATP1B3 inhibitior - 0.4689 46.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9065 90.65%
P-glycoprotein inhibitior + 0.7475 74.75%
P-glycoprotein substrate - 0.5244 52.44%
CYP3A4 substrate + 0.7441 74.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8573 85.73%
CYP3A4 inhibition - 0.9372 93.72%
CYP2C9 inhibition - 0.8287 82.87%
CYP2C19 inhibition - 0.8788 87.88%
CYP2D6 inhibition - 0.9406 94.06%
CYP1A2 inhibition - 0.8715 87.15%
CYP2C8 inhibition + 0.7212 72.12%
CYP inhibitory promiscuity - 0.9686 96.86%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6459 64.59%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.6283 62.83%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7713 77.13%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8838 88.38%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7302 73.02%
Acute Oral Toxicity (c) III 0.7540 75.40%
Estrogen receptor binding + 0.8022 80.22%
Androgen receptor binding + 0.7457 74.57%
Thyroid receptor binding - 0.5175 51.75%
Glucocorticoid receptor binding + 0.7294 72.94%
Aromatase binding + 0.6492 64.92%
PPAR gamma + 0.7908 79.08%
Honey bee toxicity - 0.6352 63.52%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5650 56.50%
Fish aquatic toxicity + 0.9476 94.76%

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 97.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.93% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.26% 96.21%
CHEMBL2581 P07339 Cathepsin D 93.01% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.39% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.58% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.78% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.69% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.52% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.47% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 88.15% 97.36%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.88% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 87.09% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 85.86% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.60% 94.00%
CHEMBL1871 P10275 Androgen Receptor 82.45% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.42% 94.33%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.89% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.55% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.08% 92.50%

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.
Cyclamen coum
Cyclamen repandum

Cross-Links

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PubChem 162935304
LOTUS LTS0158942
wikiData Q105242392