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Formosadimer C

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 a47c9c71-90dd-4c8f-856c-bb35808e37ad
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name [(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
SMILES (Canonical) CCCCOCCOC1C(C2C(CCCC2(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)(C)C)OC4=C(C=C5C=CC6C(CCCC6(C5=C4)C)(C)C)C(C)C
SMILES (Isomeric) CCCCOCCO[C@@H]1[C@@H]([C@@H]2[C@](CCCC2(C)C)(C3=CC(=C(C=C13)C(C)C)OC(=O)C)C)OC4=C(C=C5C=C[C@@H]6[C@@](C5=C4)(CCCC6(C)C)C)C(C)C
InChI InChI=1S/C48H70O5/c1-13-14-23-50-24-25-51-42-36-27-35(31(4)5)39(52-32(6)49)29-38(36)48(12)22-16-20-46(9,10)44(48)43(42)53-40-28-37-33(26-34(40)30(2)3)17-18-41-45(7,8)19-15-21-47(37,41)11/h17-18,26-31,41-44H,13-16,19-25H2,1-12H3/t41-,42-,43-,44-,47+,48+/m0/s1
InChI Key RAHJZMSYESKORP-QAIXCKTQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H70O5
Molecular Weight 727.10 g/mol
Exact Mass 726.52232533 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 13.50
Atomic LogP (AlogP) 12.39
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 12

Synonyms

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((4bS,8aS,9R,10S)-9-(((4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl)oxy)-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl) acetate
[(4bS,8aS,9R,10S)-9-[[(4bS,8aS)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a-tetrahydrophenanthren-3-yl]oxy]-10-(2-butoxyethoxy)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl] acetate
RefChem:141286

2D Structure

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2D Structure of Formosadimer C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 - 0.7723 77.23%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.7667 76.67%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8135 81.35%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 1.0000 100.00%
P-glycoprotein inhibitior + 0.8806 88.06%
P-glycoprotein substrate + 0.7006 70.06%
CYP3A4 substrate + 0.7222 72.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8410 84.10%
CYP3A4 inhibition - 0.6282 62.82%
CYP2C9 inhibition - 0.7704 77.04%
CYP2C19 inhibition - 0.5532 55.32%
CYP2D6 inhibition - 0.8764 87.64%
CYP1A2 inhibition - 0.6774 67.74%
CYP2C8 inhibition + 0.7774 77.74%
CYP inhibitory promiscuity - 0.6971 69.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5384 53.84%
Eye corrosion - 0.9940 99.40%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.8497 84.97%
Skin corrosion - 0.9838 98.38%
Ames mutagenesis - 0.7554 75.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7270 72.70%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.5966 59.66%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7047 70.47%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7182 71.82%
Acute Oral Toxicity (c) IV 0.5441 54.41%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7105 71.05%
Thyroid receptor binding + 0.6143 61.43%
Glucocorticoid receptor binding + 0.8420 84.20%
Aromatase binding + 0.7011 70.11%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.6823 68.23%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5051 50.51%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.83% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.36% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 95.10% 83.82%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.19% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.07% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.27% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.73% 91.03%
CHEMBL1907 P15144 Aminopeptidase N 87.59% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.29% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.87% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.91% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.02% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.70% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.32% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.08% 91.19%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.96% 91.65%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.61% 97.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.53% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 82.23% 93.18%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.44% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.15% 90.71%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.15% 96.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.96% 95.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.88% 94.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.37% 82.50%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.23% 94.80%

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.
Calocedrus macrolepis
Glaucium oxylobum

Cross-Links

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PubChem 11686328
NPASS NPC90249
LOTUS LTS0158096
wikiData Q105232611