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(1S,4S,7S,8S,9R,11S,13S,14R,18S,23R,24S,25S,26R,27S,29R,30S,31S,32R,34R,36R,37S,39R,40R,43R,44R,48S,55S,58S,59R)-7,8,18,24,25,26,30,31,37,58,59-undecahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione

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 3564c3da-5230-4854-8fd3-8759c2b889b2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,4S,7S,8S,9R,11S,13S,14R,18S,23R,24S,25S,26R,27S,29R,30S,31S,32R,34R,36R,37S,39R,40R,43R,44R,48S,55S,58S,59R)-7,8,18,24,25,26,30,31,37,58,59-undecahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione
SMILES (Canonical) CC1C2C(C(C(O1)OC3C(C(COC3OC(=O)C45CCC(CC4C6=CCC7C(C6(CC5)C)(CCC8C7(CC(C(C8(C)C)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)COC(=O)CC(CC(=O)O2)(C)O)O)O)O)O)C)C)(C)C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@H]2[C@H]([C@H]([C@@H](O1)O[C@@H]3[C@H]([C@H](CO[C@H]3OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(C[C@@H]([C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C[C@](CC(=O)O2)(C)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)O
InChI InChI=1S/C59H92O25/c1-25-44-41(70)43(72)48(77-25)81-45-36(65)29(62)23-76-50(45)84-52(73)59-16-14-53(2,3)18-27(59)26-10-11-33-56(7)19-28(61)47(54(4,5)32(56)12-13-58(33,9)57(26,8)15-17-59)83-51-46(40(69)37(66)30(22-60)78-51)82-49-42(71)39(68)38(67)31(79-49)24-75-34(63)20-55(6,74)21-35(64)80-44/h10,25,27-33,36-51,60-62,65-72,74H,11-24H2,1-9H3/t25-,27-,28-,29-,30+,31+,32-,33+,36-,37+,38+,39-,40-,41-,42+,43+,44-,45+,46+,47-,48-,49-,50-,51-,55-,56-,57+,58+,59-/m0/s1
InChI Key HPZYHDCYSZGOPJ-OKMVRSHRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H92O25
Molecular Weight 1201.30 g/mol
Exact Mass 1200.59276842 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.75
H-Bond Acceptor 25
H-Bond Donor 12
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4S,7S,8S,9R,11S,13S,14R,18S,23R,24S,25S,26R,27S,29R,30S,31S,32R,34R,36R,37S,39R,40R,43R,44R,48S,55S,58S,59R)-7,8,18,24,25,26,30,31,37,58,59-undecahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-3,5,10,12,15,21,28,33,35,57-decaoxadecacyclo[41.9.3.211,14.123,27.136,40.01,48.04,9.029,34.039,44.047,55]nonapentacont-46-ene-2,16,20-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7802 78.02%
Caco-2 - 0.8703 87.03%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8478 84.78%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7870 78.70%
OATP1B3 inhibitior - 0.4078 40.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5474 54.74%
BSEP inhibitior + 0.8894 88.94%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.7157 71.57%
CYP3A4 substrate + 0.7383 73.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.9049 90.49%
CYP2C19 inhibition - 0.9269 92.69%
CYP2D6 inhibition - 0.9537 95.37%
CYP1A2 inhibition - 0.9217 92.17%
CYP2C8 inhibition + 0.7203 72.03%
CYP inhibitory promiscuity - 0.9835 98.35%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5404 54.04%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.8991 89.91%
Skin irritation - 0.5517 55.17%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7063 70.63%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5319 53.19%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.5545 55.45%
Acute Oral Toxicity (c) III 0.8249 82.49%
Estrogen receptor binding + 0.7491 74.91%
Androgen receptor binding + 0.7512 75.12%
Thyroid receptor binding + 0.6235 62.35%
Glucocorticoid receptor binding + 0.8004 80.04%
Aromatase binding + 0.6258 62.58%
PPAR gamma + 0.8230 82.30%
Honey bee toxicity - 0.6310 63.10%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9527 95.27%

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 99.20% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.14% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.19% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.09% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.82% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.17% 89.00%
CHEMBL2581 P07339 Cathepsin D 88.20% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.97% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.41% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.55% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.26% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.02% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 83.88% 95.93%

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.
Actinostemma tenerum

Cross-Links

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PubChem 163006838
LOTUS LTS0266481
wikiData Q105032105