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(Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-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 1848e2df-7d68-4c0f-b992-66ec803a3270
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
SMILES (Canonical) CC(CCC=C(C)C(=O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CCC(=O)C4(C)C)C)O)C)C
SMILES (Isomeric) C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI InChI=1S/C30H46O4/c1-18(9-8-10-19(2)26(33)34)20-13-16-29(6)21-11-12-23-27(3,4)24(31)14-15-28(23,5)22(21)17-25(32)30(20,29)7/h10,18,20,23,25,32H,8-9,11-17H2,1-7H3,(H,33,34)/b19-10-/t18-,20-,23+,25+,28-,29+,30+/m1/s1
InChI Key WAIUSALIJFJZFF-JQYGRAICSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H46O4
Molecular Weight 470.70 g/mol
Exact Mass 470.33960994 g/mol
Topological Polar Surface Area (TPSA) 74.60 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.72
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (Z,6R)-6-[(5R,10S,12S,13R,14S,17R)-12-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-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 + 0.9908 99.08%
Caco-2 - 0.5258 52.58%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8468 84.68%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.7768 77.68%
OATP1B3 inhibitior - 0.2126 21.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9318 93.18%
P-glycoprotein inhibitior - 0.4551 45.51%
P-glycoprotein substrate - 0.5999 59.99%
CYP3A4 substrate + 0.6516 65.16%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.8201 82.01%
CYP2C9 inhibition - 0.9431 94.31%
CYP2C19 inhibition - 0.9722 97.22%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition - 0.6350 63.50%
CYP inhibitory promiscuity - 0.8725 87.25%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6881 68.81%
Eye corrosion - 0.9958 99.58%
Eye irritation - 0.9368 93.68%
Skin irritation + 0.7614 76.14%
Skin corrosion - 0.9525 95.25%
Ames mutagenesis - 0.5735 57.35%
Human Ether-a-go-go-Related Gene inhibition - 0.4681 46.81%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.7072 70.72%
skin sensitisation - 0.6560 65.60%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.7119 71.19%
Acute Oral Toxicity (c) III 0.7302 73.02%
Estrogen receptor binding + 0.7219 72.19%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.6618 66.18%
Glucocorticoid receptor binding + 0.8342 83.42%
Aromatase binding + 0.8093 80.93%
PPAR gamma + 0.6199 61.99%
Honey bee toxicity - 0.8493 84.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9974 99.74%

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 97.77% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.37% 93.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.59% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 89.33% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.82% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.81% 90.71%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.19% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.02% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.29% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.93% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.33% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.12% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.25% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.91% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.25% 98.33%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.52% 95.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.35% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.63% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.26% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.18% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.66% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.25% 97.05%

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 angustifolia
Kadsura induta

Cross-Links

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PubChem 162910715
LOTUS LTS0252975
wikiData Q105300248