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4,4,5',5',9',11b-Hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one

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 83923999-3394-4d7e-9efc-292f32099d83
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name 4,4,5',5',9',11b-hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one
SMILES (Canonical) CC(C)C1=CC23CCC4C(CCCC4(C2CC1CC35C6=C(C=C7C(=C6)CCC8C7(CCCC8(C)C)C)OC5=O)C)(C)C
SMILES (Isomeric) CC(C)C1=CC23CCC4C(CCCC4(C2CC1CC35C6=C(C=C7C(=C6)CCC8C7(CCCC8(C)C)C)OC5=O)C)(C)C
InChI InChI=1S/C40H56O2/c1-24(2)27-23-39-18-13-32-36(5,6)15-10-17-38(32,8)33(39)20-26(27)22-40(39)29-19-25-11-12-31-35(3,4)14-9-16-37(31,7)28(25)21-30(29)42-34(40)41/h19,21,23-24,26,31-33H,9-18,20,22H2,1-8H3
InChI Key DQKYSQJGKXKAKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H56O2
Molecular Weight 568.90 g/mol
Exact Mass 568.42803102 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 11.90
Atomic LogP (AlogP) 10.11
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,4,5',5',9',11b-Hexamethyl-13'-propan-2-ylspiro[1,2,3,4a,5,6-hexahydronaphtho[2,1-f][1]benzofuran-8,15'-tetracyclo[10.2.2.01,10.04,9]hexadec-13-ene]-9-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6214 62.14%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6328 63.28%
OATP2B1 inhibitior - 0.8524 85.24%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9940 99.40%
P-glycoprotein inhibitior + 0.8614 86.14%
P-glycoprotein substrate - 0.5338 53.38%
CYP3A4 substrate + 0.7096 70.96%
CYP2C9 substrate - 0.8038 80.38%
CYP2D6 substrate - 0.7591 75.91%
CYP3A4 inhibition - 0.5778 57.78%
CYP2C9 inhibition - 0.5924 59.24%
CYP2C19 inhibition + 0.9377 93.77%
CYP2D6 inhibition - 0.7757 77.57%
CYP1A2 inhibition + 0.7486 74.86%
CYP2C8 inhibition + 0.5855 58.55%
CYP inhibitory promiscuity + 0.6450 64.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5311 53.11%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9223 92.23%
Skin irritation - 0.6919 69.19%
Skin corrosion - 0.9656 96.56%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7809 78.09%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.5738 57.38%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6238 62.38%
Acute Oral Toxicity (c) III 0.6716 67.16%
Estrogen receptor binding + 0.7699 76.99%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding + 0.6478 64.78%
Glucocorticoid receptor binding + 0.8354 83.54%
Aromatase binding + 0.7641 76.41%
PPAR gamma + 0.7264 72.64%
Honey bee toxicity - 0.6936 69.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.11% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.40% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.73% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.33% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.50% 82.69%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.16% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.07% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 92.01% 93.99%
CHEMBL237 P41145 Kappa opioid receptor 91.95% 98.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.69% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.37% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.74% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.64% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.59% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.34% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.75% 95.71%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.61% 99.18%
CHEMBL5555 O00767 Acyl-CoA desaturase 83.75% 97.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.51% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.82% 96.77%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.86% 96.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.26% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.07% 99.23%

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.
Didymocheton lenticellare

Cross-Links

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PubChem 163002962
LOTUS LTS0055258
wikiData Q104987009