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[(3R,7S,10R,11S,16R)-6-acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-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 7c38c19a-0930-4851-a510-c2e8c029f1b9
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(3R,7S,10R,11S,16R)-6-acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C(C(C7(C5(O6)CCC7C(=O)C)C)OC(=O)C)OC(=O)C8=CC=CC=C8)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CC[C@]4([C@@H](C3)CCC56[C@H]4C(C([C@]7([C@]5(O6)CCC7C(=O)C)C)OC(=O)C)OC(=O)C8=CC=CC=C8)C)C)O)OC)O
InChI InChI=1S/C44H62O14/c1-22(45)29-16-19-44-42(29,6)38(54-25(4)46)36(56-39(49)26-12-10-9-11-13-26)37-41(5)17-15-28(20-27(41)14-18-43(37,44)58-44)55-31-21-30(50-7)34(24(3)52-31)57-40-33(48)35(51-8)32(47)23(2)53-40/h9-13,23-24,27-38,40,47-48H,14-21H2,1-8H3/t23?,24?,27-,28?,29?,30?,31?,32?,33?,34?,35?,36?,37+,38?,40?,41+,42+,43?,44-/m1/s1
InChI Key HXIHLBDNTFYMIC-POCPSWOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62O14
Molecular Weight 815.00 g/mol
Exact Mass 814.41395665 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.29
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(3R,7S,10R,11S,16R)-6-acetyl-8-acetyloxy-14-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-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 + 0.8350 83.50%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6207 62.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8403 84.03%
OATP1B3 inhibitior + 0.9693 96.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9530 95.30%
P-glycoprotein inhibitior + 0.7776 77.76%
P-glycoprotein substrate + 0.6876 68.76%
CYP3A4 substrate + 0.7400 74.00%
CYP2C9 substrate - 0.8141 81.41%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.7591 75.91%
CYP2C9 inhibition - 0.9024 90.24%
CYP2C19 inhibition - 0.9043 90.43%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.7776 77.76%
CYP2C8 inhibition + 0.7167 71.67%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6597 65.97%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.6788 67.88%
Skin corrosion - 0.9096 90.96%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7646 76.46%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.8783 87.83%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5117 51.17%
Acute Oral Toxicity (c) III 0.2991 29.91%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.5431 54.31%
Glucocorticoid receptor binding + 0.7477 74.77%
Aromatase binding + 0.6422 64.22%
PPAR gamma + 0.7752 77.52%
Honey bee toxicity - 0.6876 68.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 0.9491 94.91%

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 97.05% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.51% 86.33%
CHEMBL2581 P07339 Cathepsin D 94.38% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.94% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.79% 99.23%
CHEMBL5028 O14672 ADAM10 90.19% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.68% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.42% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.06% 89.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.83% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 88.62% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.16% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.15% 94.23%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 86.97% 91.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.64% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.46% 97.14%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.31% 83.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.47% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 85.44% 91.49%
CHEMBL221 P23219 Cyclooxygenase-1 82.67% 90.17%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 82.49% 81.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.20% 95.89%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.72% 97.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.64% 95.50%
CHEMBL4208 P20618 Proteasome component C5 81.17% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.57% 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.
Gongronemopsis tenacissima

Cross-Links

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PubChem 137795272
LOTUS LTS0000707
wikiData Q104399254