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(8,18,19,20-Tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docos-5-en-22-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 fa0e5af7-8e9a-4c02-95f8-fa52eff5bbf5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (8,18,19,20-tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docos-5-en-22-yl) acetate
SMILES (Canonical) CC(C)C1=C2C3CCC4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C(C(C4OC(=O)C)(CO6)O)O)O
SMILES (Isomeric) CC(C)C1=C2C3CCC4C5C(C3(CCC2(C(C1)O)C)C)OC6C5(C(C(C4OC(=O)C)(CO6)O)O)O
InChI InChI=1S/C27H40O8/c1-12(2)15-10-17(29)25(5)9-8-24(4)16(18(15)25)7-6-14-19-21(24)35-23-27(19,32)22(30)26(31,11-33-23)20(14)34-13(3)28/h12,14,16-17,19-23,29-32H,6-11H2,1-5H3
InChI Key XUIRBHQMVCPJMJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H40O8
Molecular Weight 492.60 g/mol
Exact Mass 492.27231823 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.68
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (8,18,19,20-Tetrahydroxy-9,12-dimethyl-6-propan-2-yl-14,16-dioxahexacyclo[16.3.1.04,12.05,9.013,21.015,20]docos-5-en-22-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 + 0.9349 93.49%
Caco-2 - 0.7498 74.98%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8358 83.58%
OATP2B1 inhibitior - 0.8579 85.79%
OATP1B1 inhibitior + 0.8679 86.79%
OATP1B3 inhibitior + 0.9119 91.19%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7903 79.03%
P-glycoprotein inhibitior - 0.5963 59.63%
P-glycoprotein substrate - 0.5630 56.30%
CYP3A4 substrate + 0.6923 69.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition - 0.9110 91.10%
CYP2C9 inhibition - 0.7753 77.53%
CYP2C19 inhibition - 0.8946 89.46%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8581 85.81%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9380 93.80%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5398 53.98%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.8999 89.99%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4338 43.38%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.5657 56.57%
skin sensitisation - 0.8703 87.03%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity + 0.5146 51.46%
Acute Oral Toxicity (c) III 0.5617 56.17%
Estrogen receptor binding + 0.7110 71.10%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.5939 59.39%
Aromatase binding + 0.7235 72.35%
PPAR gamma + 0.5733 57.33%
Honey bee toxicity - 0.6982 69.82%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9817 98.17%

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 97.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.78% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.30% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.17% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.56% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 90.46% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.61% 97.28%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.06% 96.77%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 86.90% 95.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.12% 85.14%
CHEMBL5028 O14672 ADAM10 85.63% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.26% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.17% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.05% 95.93%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.86% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 83.45% 91.19%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.27% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.16% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.41% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.26% 96.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.70% 94.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.00% 90.24%
CHEMBL204 P00734 Thrombin 80.96% 96.01%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.90% 82.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.23% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 163064647
LOTUS LTS0130227
wikiData Q104201363