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2',7',12',13-Tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione

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 43d0ac0b-c4d2-4843-8fa0-f6b7ca7e6922
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones
IUPAC Name 2',7',12',13-tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione
SMILES (Canonical) CC1CC2C(C(C(=O)O2)C)C3C4(C15C=CC4(CC56C7CC=C8C=CC9(OCC8(O9)CC7OC6=O)C)C)O3
SMILES (Isomeric) CC1CC2C(C(C(=O)O2)C)C3C4(C15C=CC4(CC56C7CC=C8C=CC9(OCC8(O9)CC7OC6=O)C)C)O3
InChI InChI=1S/C30H34O7/c1-15-11-19-21(16(2)23(31)34-19)22-30(36-22)25(3)9-10-29(15,30)28(13-25)18-6-5-17-7-8-26(4)33-14-27(17,37-26)12-20(18)35-24(28)32/h5,7-10,15-16,18-22H,6,11-14H2,1-4H3
InChI Key MDSMZGSLYJAVDN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H34O7
Molecular Weight 506.60 g/mol
Exact Mass 506.23045342 g/mol
Topological Polar Surface Area (TPSA) 83.60 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 7
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2',7',12',13-Tetramethylspiro[4,14,16-trioxatetracyclo[11.2.1.01,10.03,7]hexadeca-9,11-diene-6,15'-5,10-dioxapentacyclo[10.2.2.01,11.04,8.09,11]hexadec-13-ene]-5,6'-dione

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 - 0.7241 72.41%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7629 76.29%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8504 85.04%
OATP1B3 inhibitior + 0.9729 97.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9759 97.59%
P-glycoprotein inhibitior + 0.8034 80.34%
P-glycoprotein substrate + 0.6929 69.29%
CYP3A4 substrate + 0.7145 71.45%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8720 87.20%
CYP3A4 inhibition - 0.7399 73.99%
CYP2C9 inhibition - 0.8989 89.89%
CYP2C19 inhibition - 0.9105 91.05%
CYP2D6 inhibition - 0.9515 95.15%
CYP1A2 inhibition - 0.8008 80.08%
CYP2C8 inhibition + 0.6240 62.40%
CYP inhibitory promiscuity - 0.9062 90.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5339 53.39%
Eye corrosion - 0.9853 98.53%
Eye irritation - 0.9262 92.62%
Skin irritation - 0.5914 59.14%
Skin corrosion - 0.9122 91.22%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7075 70.75%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.7956 79.56%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity + 0.7257 72.57%
Acute Oral Toxicity (c) III 0.3339 33.39%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.7640 76.40%
Thyroid receptor binding + 0.5756 57.56%
Glucocorticoid receptor binding + 0.7809 78.09%
Aromatase binding + 0.7197 71.97%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.6856 68.56%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9924 99.24%

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 96.79% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.24% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.73% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.85% 95.56%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 90.07% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.13% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.09% 93.40%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.14% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.11% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.97% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.97% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.84% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.11% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.92% 94.75%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.50% 85.30%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.31% 94.42%
CHEMBL2996 Q05655 Protein kinase C delta 83.12% 97.79%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.60% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.95% 99.23%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.66% 96.61%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.57% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.97% 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.
Geigeria ornativa

Cross-Links

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PubChem 14414300
LOTUS LTS0158528
wikiData Q105161933