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[(1S,2S,5R,6S,8R,9R,10S,13R,14R,17R,19S)-6,13,14,18,18-pentamethyl-9-propan-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-8-yl] acetate

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 ea1ce69d-5f72-4595-ab56-48e9f679157c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name [(1S,2S,5R,6S,8R,9R,10S,13R,14R,17R,19S)-6,13,14,18,18-pentamethyl-9-propan-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-8-yl] acetate
SMILES (Canonical) CC(C)C1C2CCC3(C(C2(CC1OC(=O)C)C)CCC4C3(CCC5C46CCC(C5(C)C)OC6)C)C
SMILES (Isomeric) CC(C)[C@@H]1[C@@H]2CC[C@@]3([C@@H]([C@]2(C[C@H]1OC(=O)C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@H](C5(C)C)OC6)C)C
InChI InChI=1S/C32H52O3/c1-19(2)27-21-11-14-30(7)24(29(21,6)17-22(27)35-20(3)33)9-10-25-31(30,8)15-12-23-28(4,5)26-13-16-32(23,25)18-34-26/h19,21-27H,9-18H2,1-8H3/t21-,22+,23-,24+,25-,26-,27+,29-,30+,31+,32+/m0/s1
InChI Key DDVSRLJEHUKRQB-FAOJOLMRSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C32H52O3
Molecular Weight 484.80 g/mol
Exact Mass 484.39164552 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 8.90
Atomic LogP (AlogP) 7.66
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,5R,6S,8R,9R,10S,13R,14R,17R,19S)-6,13,14,18,18-pentamethyl-9-propan-2-yl-20-oxahexacyclo[17.2.2.01,17.02,14.05,13.06,10]tricosan-8-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9896 98.96%
Caco-2 - 0.6080 60.80%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7845 78.45%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8570 85.70%
OATP1B3 inhibitior + 0.9703 97.03%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.5615 56.15%
P-glycoprotein inhibitior + 0.5713 57.13%
P-glycoprotein substrate - 0.6499 64.99%
CYP3A4 substrate + 0.7021 70.21%
CYP2C9 substrate - 0.7929 79.29%
CYP2D6 substrate - 0.8405 84.05%
CYP3A4 inhibition - 0.9026 90.26%
CYP2C9 inhibition - 0.7147 71.47%
CYP2C19 inhibition - 0.6196 61.96%
CYP2D6 inhibition - 0.9368 93.68%
CYP1A2 inhibition - 0.8605 86.05%
CYP2C8 inhibition + 0.5481 54.81%
CYP inhibitory promiscuity - 0.9234 92.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7279 72.79%
Skin corrosion - 0.9504 95.04%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6892 68.92%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5933 59.33%
skin sensitisation - 0.7578 75.78%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.7000 70.00%
Nephrotoxicity - 0.6714 67.14%
Acute Oral Toxicity (c) III 0.4715 47.15%
Estrogen receptor binding + 0.7438 74.38%
Androgen receptor binding + 0.7258 72.58%
Thyroid receptor binding + 0.5957 59.57%
Glucocorticoid receptor binding + 0.7455 74.55%
Aromatase binding + 0.7434 74.34%
PPAR gamma + 0.6158 61.58%
Honey bee toxicity - 0.5000 50.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9644 96.44%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.61% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.78% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.02% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.84% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.40% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 89.87% 90.17%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 89.65% 99.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.23% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.49% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.33% 96.77%
CHEMBL204 P00734 Thrombin 87.14% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 87.11% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 86.93% 89.05%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.08% 95.71%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.96% 97.28%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.05% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.00% 97.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.97% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.75% 92.88%
CHEMBL259 P32245 Melanocortin receptor 4 82.99% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.81% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.75% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.06% 89.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.02% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 81.87% 92.98%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.83% 96.47%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.61% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.50% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.46% 91.24%

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.
There are no matching plants.

Cross-Links

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PubChem 162962915
LOTUS LTS0096762
wikiData Q104976942