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(3S,5R,6R,8R,9R,10R,12R,13R,14R)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

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 3e78d0d6-0061-40dc-8fbd-f7096ab87568
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (3S,5R,6R,8R,9R,10R,12R,13R,14R)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
SMILES (Canonical) CC1(CCCC(O1)(C)C2CCC3(C2C(CC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)O)C)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1[C@@H](C[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CCC4[C@]5(CCCC(O5)(C)C)C)C)O)C)O)(C)C)O
InChI InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18?,19-,20-,21-,22+,23+,24+,27-,28-,29-,30-/m1/s1
InChI Key QFJUYMMIBFBOJY-ZHDFFEIUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O4
Molecular Weight 476.70 g/mol
Exact Mass 476.38656014 g/mol
Topological Polar Surface Area (TPSA) 69.90 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.71
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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C30-H52-O4
CC12CC(O)C3C(C)(C)C(O)CCC3(C)C2CC(O)C4C(CCC14C)C5(C)CCCC(C)(C)O5

2D Structure

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2D Structure of (3S,5R,6R,8R,9R,10R,12R,13R,14R)-4,4,8,10,14-pentamethyl-17-[(2R)-2,6,6-trimethyloxan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9828 98.28%
Caco-2 - 0.6408 64.08%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6863 68.63%
OATP2B1 inhibitior - 0.5771 57.71%
OATP1B1 inhibitior + 0.8727 87.27%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.6088 60.88%
P-glycoprotein inhibitior - 0.6369 63.69%
P-glycoprotein substrate - 0.6899 68.99%
CYP3A4 substrate + 0.7108 71.08%
CYP2C9 substrate - 0.6131 61.31%
CYP2D6 substrate - 0.6560 65.60%
CYP3A4 inhibition - 0.8241 82.41%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.9174 91.74%
CYP2D6 inhibition - 0.9610 96.10%
CYP1A2 inhibition - 0.8206 82.06%
CYP2C8 inhibition - 0.5954 59.54%
CYP inhibitory promiscuity - 0.9307 93.07%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6878 68.78%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.5753 57.53%
Skin corrosion - 0.9266 92.66%
Ames mutagenesis - 0.7254 72.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5659 56.59%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.6788 67.88%
skin sensitisation - 0.8054 80.54%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.8050 80.50%
Acute Oral Toxicity (c) III 0.5371 53.71%
Estrogen receptor binding + 0.7078 70.78%
Androgen receptor binding + 0.7215 72.15%
Thyroid receptor binding + 0.6273 62.73%
Glucocorticoid receptor binding + 0.7311 73.11%
Aromatase binding + 0.7995 79.95%
PPAR gamma + 0.5746 57.46%
Honey bee toxicity - 0.6996 69.96%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7000 70.00%
Fish aquatic toxicity + 0.9183 91.83%

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
CHEMBL1914 P06276 Butyrylcholinesterase 96.77% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 96.76% 82.69%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 93.73% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.00% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.10% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.05% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.05% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 87.60% 97.79%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.27% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 87.00% 95.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.67% 95.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.57% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.36% 96.61%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 84.01% 88.81%
CHEMBL1871 P10275 Androgen Receptor 83.29% 96.43%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 82.68% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 82.23% 95.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.21% 96.77%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.62% 96.03%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.81% 89.05%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.81% 96.38%
CHEMBL4302 P08183 P-glycoprotein 1 80.16% 92.98%

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.
Panax ginseng
Panax notoginseng

Cross-Links

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PubChem 49789033
NPASS NPC187600