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Saponaceol D

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 98348f30-abd5-4cd0-910e-a698494928c2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(2R,3R,5R,10S,12S,13R,14S,17R)-2-acetyloxy-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-12-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 5-[(1-acetyloxy-3-methoxy-3-oxo-1-phenylpropan-2-yl)amino]-3-hydroxy-3-methyl-5-oxopentanoate
SMILES (Canonical) CC(CCC(C(C)(C)O)O)C1CCC2(C1(C(CC3=C2CCC4C3(CC(C(C4(C)C)OC(=O)CC(C)(CC(=O)NC(C(C5=CC=CC=C5)OC(=O)C)C(=O)OC)O)OC(=O)C)C)O)C)C
SMILES (Isomeric) C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1([C@H](CC3=C2CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)OC(=O)CC(C)(CC(=O)NC(C(C5=CC=CC=C5)OC(=O)C)C(=O)OC)O)OC(=O)C)C)O)C)C
InChI InChI=1S/C50H75NO13/c1-28(18-21-37(54)46(6,7)59)32-22-23-49(10)33-19-20-36-45(4,5)43(35(62-29(2)52)25-48(36,9)34(33)24-38(55)50(32,49)11)64-40(57)27-47(8,60)26-39(56)51-41(44(58)61-12)42(63-30(3)53)31-16-14-13-15-17-31/h13-17,28,32,35-38,41-43,54-55,59-60H,18-27H2,1-12H3,(H,51,56)/t28-,32-,35-,36+,37-,38+,41?,42?,43+,47?,48-,49+,50+/m1/s1
InChI Key NYMIIXCJSZPXGV-UDMFMLOHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C50H75NO13
Molecular Weight 898.10 g/mol
Exact Mass 897.52384145 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.20
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Saponaceol D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9610 96.10%
Caco-2 - 0.8596 85.96%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6660 66.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8030 80.30%
OATP1B3 inhibitior + 0.8927 89.27%
MATE1 inhibitior - 0.9254 92.54%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.9843 98.43%
P-glycoprotein inhibitior + 0.7566 75.66%
P-glycoprotein substrate + 0.8100 81.00%
CYP3A4 substrate + 0.7530 75.30%
CYP2C9 substrate - 0.8063 80.63%
CYP2D6 substrate - 0.8430 84.30%
CYP3A4 inhibition - 0.7996 79.96%
CYP2C9 inhibition - 0.5731 57.31%
CYP2C19 inhibition - 0.5868 58.68%
CYP2D6 inhibition - 0.9101 91.01%
CYP1A2 inhibition - 0.7071 70.71%
CYP2C8 inhibition + 0.7531 75.31%
CYP inhibitory promiscuity - 0.5948 59.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5994 59.94%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7124 71.24%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7197 71.97%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.5625 56.25%
skin sensitisation - 0.8630 86.30%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.7053 70.53%
Acute Oral Toxicity (c) III 0.4474 44.74%
Estrogen receptor binding + 0.7798 77.98%
Androgen receptor binding + 0.7611 76.11%
Thyroid receptor binding + 0.6444 64.44%
Glucocorticoid receptor binding + 0.7789 77.89%
Aromatase binding + 0.6451 64.51%
PPAR gamma + 0.7925 79.25%
Honey bee toxicity - 0.5856 58.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9874 98.74%

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 99.50% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.05% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.00% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.02% 85.14%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 96.13% 94.08%
CHEMBL5028 O14672 ADAM10 92.50% 97.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.52% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.42% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.24% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 90.05% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.28% 94.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.17% 95.56%
CHEMBL240 Q12809 HERG 88.34% 89.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 87.25% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.81% 94.45%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 85.57% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.08% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.27% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.91% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.82% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.21% 99.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.83% 97.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.40% 100.00%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 82.17% 81.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.30% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.20% 91.07%

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.
There are no matching plants.

Cross-Links

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PubChem 146684471
LOTUS LTS0167910
wikiData Q105187573