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(Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

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 05b9c138-6afc-4761-b128-7d215bc73d81
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CCC2(C3CCC(C(C3=CC2C1=C)(C)CCC(=O)O)C(C)(C)O)C
SMILES (Isomeric) C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@H]([C@](C3=C[C@H]2C1=C)(C)CCC(=O)O)C(C)(C)O)C
InChI InChI=1S/C30H46O5/c1-18(9-8-10-19(2)27(33)34)21-13-15-29(6)22-11-12-25(28(4,5)35)30(7,16-14-26(31)32)24(22)17-23(29)20(21)3/h10,17-18,21-23,25,35H,3,8-9,11-16H2,1-2,4-7H3,(H,31,32)(H,33,34)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
InChI Key SCRHXYJKBNGZOH-HGIOFNIASA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O5
Molecular Weight 486.70 g/mol
Exact Mass 486.33452456 g/mol
Topological Polar Surface Area (TPSA) 94.80 Ų
XlogP 5.80
Atomic LogP (AlogP) 6.63
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z,6R)-6-[(2R,4aS,4bS,7R,8S,9aS)-8-(2-carboxyethyl)-7-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1-methylidene-2,3,4,4b,5,6,7,9a-octahydrofluoren-2-yl]-2-methylhept-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9895 98.95%
Caco-2 - 0.6480 64.80%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.8152 81.52%
OATP2B1 inhibitior - 0.7123 71.23%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior - 0.4648 46.48%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6032 60.32%
BSEP inhibitior + 0.8659 86.59%
P-glycoprotein inhibitior + 0.6259 62.59%
P-glycoprotein substrate - 0.5115 51.15%
CYP3A4 substrate + 0.6901 69.01%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9217 92.17%
CYP3A4 inhibition - 0.7576 75.76%
CYP2C9 inhibition - 0.8792 87.92%
CYP2C19 inhibition - 0.9269 92.69%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.9081 90.81%
CYP2C8 inhibition - 0.6054 60.54%
CYP inhibitory promiscuity - 0.8262 82.62%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.7183 71.83%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9263 92.63%
Skin irritation + 0.5398 53.98%
Skin corrosion - 0.9605 96.05%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4035 40.35%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5298 52.98%
skin sensitisation + 0.5000 50.00%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7614 76.14%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9660 96.60%
Acute Oral Toxicity (c) III 0.6535 65.35%
Estrogen receptor binding + 0.7316 73.16%
Androgen receptor binding + 0.6779 67.79%
Thyroid receptor binding + 0.6580 65.80%
Glucocorticoid receptor binding + 0.8160 81.60%
Aromatase binding + 0.7660 76.60%
PPAR gamma + 0.7212 72.12%
Honey bee toxicity - 0.7508 75.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
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
CHEMBL2581 P07339 Cathepsin D 98.08% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.50% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.39% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.24% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.66% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.80% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.74% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.10% 96.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.88% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.61% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.43% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.10% 98.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.50% 93.04%
CHEMBL2514 O95665 Neurotensin receptor 2 82.47% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.22% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.04% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.76% 96.90%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.73% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 81.54% 90.17%
CHEMBL1871 P10275 Androgen Receptor 80.72% 96.43%

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.
Kadsura coccinea

Cross-Links

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PubChem 122181861
LOTUS LTS0186702
wikiData Q105250363