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7,8,18,24,25,26,30,31,37,59-Decahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-58-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 c9a16ad0-4930-43e7-a276-763b1bd6583d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 7,8,18,24,25,26,30,31,37,59-decahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-58-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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)OC1C(C(C(C(O1)CO)O)O)O
SMILES (Isomeric) 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)OC1C(C(C(C(O1)CO)O)O)O
InChI InChI=1S/C65H102O30/c1-26-48-49(91-53-45(79)42(76)39(73)31(22-66)87-53)47(81)55(86-26)92-50-38(72)30(69)24-85-56(50)95-58(82)65-16-14-59(2,3)18-28(65)27-10-11-35-62(7)19-29(68)52(60(4,5)34(62)12-13-64(35,9)63(27,8)15-17-65)94-57-51(44(78)40(74)32(23-67)88-57)93-54-46(80)43(77)41(75)33(89-54)25-84-36(70)20-61(6,83)21-37(71)90-48/h10,26,28-35,38-57,66-69,72-81,83H,11-25H2,1-9H3
InChI Key BVKJMBNRVADEFM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H102O30
Molecular Weight 1363.50 g/mol
Exact Mass 1362.64559183 g/mol
Topological Polar Surface Area (TPSA) 465.00 Ų
XlogP -1.30
Atomic LogP (AlogP) -2.93
H-Bond Acceptor 30
H-Bond Donor 15
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,18,24,25,26,30,31,37,59-Decahydroxy-32-(hydroxymethyl)-13,18,39,43,50,50,55,56,56-nonamethyl-58-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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 + 0.7601 76.01%
Caco-2 - 0.8675 86.75%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8703 87.03%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7948 79.48%
OATP1B3 inhibitior - 0.4610 46.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5026 50.26%
BSEP inhibitior + 0.9350 93.50%
P-glycoprotein inhibitior + 0.7459 74.59%
P-glycoprotein substrate + 0.7201 72.01%
CYP3A4 substrate + 0.7469 74.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.8310 83.10%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.9216 92.16%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9009 90.09%
CYP2C8 inhibition + 0.7710 77.10%
CYP inhibitory promiscuity - 0.9733 97.33%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6024 60.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.8979 89.79%
Skin irritation - 0.5876 58.76%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7554 75.54%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9013 90.13%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.5981 59.81%
Acute Oral Toxicity (c) III 0.8023 80.23%
Estrogen receptor binding + 0.7280 72.80%
Androgen receptor binding + 0.7552 75.52%
Thyroid receptor binding + 0.6560 65.60%
Glucocorticoid receptor binding + 0.8105 81.05%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.8277 82.77%
Honey bee toxicity - 0.5985 59.85%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9585 95.85%

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 99.37% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.75% 95.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.18% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.86% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.85% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.77% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.91% 95.89%
CHEMBL2581 P07339 Cathepsin D 87.55% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 86.40% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.40% 95.56%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.09% 86.92%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.55% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.24% 92.94%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.06% 97.14%

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 163091250
LOTUS LTS0160910
wikiData Q104946618