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(1,10-Diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl) 3-methylbut-2-enoate

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 d4f5ff6b-3305-4ac5-883d-10792e1d6cb4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (1,10-diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl) 3-methylbut-2-enoate
SMILES (Canonical) CC(=CC(=O)OC1C(C2(C(C(CCC2=C)OC(=O)C)C3(C1(OC4(CC3OC(=O)C)CC(=O)OC4)C)C)C)O)C
SMILES (Isomeric) CC(=CC(=O)OC1C(C2(C(C(CCC2=C)OC(=O)C)C3(C1(OC4(CC3OC(=O)C)CC(=O)OC4)C)C)C)O)C
InChI InChI=1S/C29H40O10/c1-15(2)11-21(32)38-25-24(34)26(6)16(3)9-10-19(36-17(4)30)23(26)27(7)20(37-18(5)31)12-29(39-28(25,27)8)13-22(33)35-14-29/h11,19-20,23-25,34H,3,9-10,12-14H2,1-2,4-8H3
InChI Key ACWKUJGPFSGZLI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40O10
Molecular Weight 548.60 g/mol
Exact Mass 548.26214747 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.95
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1,10-Diacetyloxy-6-hydroxy-4a,6a,10b-trimethyl-7-methylidene-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-5-yl) 3-methylbut-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9473 94.73%
Caco-2 - 0.7588 75.88%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.8699 86.99%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.8530 85.30%
OATP1B3 inhibitior + 0.8526 85.26%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9507 95.07%
P-glycoprotein inhibitior + 0.7839 78.39%
P-glycoprotein substrate - 0.5217 52.17%
CYP3A4 substrate + 0.7016 70.16%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.7296 72.96%
CYP2C9 inhibition - 0.8261 82.61%
CYP2C19 inhibition - 0.8659 86.59%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.7372 73.72%
CYP2C8 inhibition + 0.6780 67.80%
CYP inhibitory promiscuity - 0.8684 86.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5180 51.80%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.5297 52.97%
Skin corrosion - 0.8851 88.51%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5910 59.10%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5092 50.92%
skin sensitisation - 0.7960 79.60%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.8380 83.80%
Acute Oral Toxicity (c) III 0.5911 59.11%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.6956 69.56%
Thyroid receptor binding + 0.5256 52.56%
Glucocorticoid receptor binding + 0.7906 79.06%
Aromatase binding + 0.7608 76.08%
PPAR gamma + 0.6720 67.20%
Honey bee toxicity - 0.6895 68.95%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9786 97.86%

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 97.24% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.94% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 91.22% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.00% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.01% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.62% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.96% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.43% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.02% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.26% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.71% 95.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.08% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.73% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.58% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.88% 80.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.29% 95.89%

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.
Scutellaria seleriana

Cross-Links

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PubChem 85269742
LOTUS LTS0134017
wikiData Q104909340