Smardaesidin G

Details

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Internal ID 34cbcc13-6fae-480f-9349-06ca7c2409ac
Taxonomy Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes
IUPAC Name (2S,4aS,5R,10R,10aR)-2-ethenyl-4a,5,10,10a-tetrahydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
SMILES (Canonical) CC1(CCC(C2=C1C(=O)C(C3(C2(CCC(C3)(C)C=C)O)O)O)O)C
SMILES (Isomeric) C[C@@]1(CC[C@@]2(C3=C(C(=O)[C@@H]([C@@]2(C1)O)O)C(CC[C@H]3O)(C)C)O)C=C
InChI InChI=1S/C19H28O5/c1-5-17(4)8-9-18(23)12-11(20)6-7-16(2,3)13(12)14(21)15(22)19(18,24)10-17/h5,11,15,20,22-24H,1,6-10H2,2-4H3/t11-,15+,17+,18+,19-/m1/s1
InChI Key MVMWQCAWLKAOFA-MXYBICSBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C19H28O5
Molecular Weight 336.40 g/mol
Exact Mass 336.19367399 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP 0.50
Atomic LogP (AlogP) 1.25
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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CHEBI:69493
Q27137832

2D Structure

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2D Structure of Smardaesidin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9855 98.55%
Caco-2 - 0.5707 57.07%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7699 76.99%
OATP2B1 inhibitior - 0.8567 85.67%
OATP1B1 inhibitior + 0.9258 92.58%
OATP1B3 inhibitior - 0.2422 24.22%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior - 0.6428 64.28%
P-glycoprotein inhibitior - 0.8647 86.47%
P-glycoprotein substrate - 0.7888 78.88%
CYP3A4 substrate + 0.5998 59.98%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8756 87.56%
CYP3A4 inhibition - 0.8177 81.77%
CYP2C9 inhibition - 0.8213 82.13%
CYP2C19 inhibition - 0.7581 75.81%
CYP2D6 inhibition - 0.9243 92.43%
CYP1A2 inhibition - 0.8537 85.37%
CYP2C8 inhibition - 0.8461 84.61%
CYP inhibitory promiscuity - 0.9362 93.62%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6657 66.57%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9272 92.72%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9289 92.89%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4423 44.23%
Micronuclear - 0.9100 91.00%
Hepatotoxicity + 0.6918 69.18%
skin sensitisation - 0.6841 68.41%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) I 0.3879 38.79%
Estrogen receptor binding + 0.7023 70.23%
Androgen receptor binding + 0.7149 71.49%
Thyroid receptor binding + 0.6106 61.06%
Glucocorticoid receptor binding + 0.7195 71.95%
Aromatase binding + 0.5634 56.34%
PPAR gamma - 0.5813 58.13%
Honey bee toxicity - 0.7786 77.86%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9942 99.42%

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 91.91% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.67% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.29% 90.17%
CHEMBL1951 P21397 Monoamine oxidase A 89.05% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.76% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.53% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.18% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 85.83% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 84.21% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.08% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.97% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.81% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.28% 89.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.90% 91.03%
CHEMBL2581 P07339 Cathepsin D 80.80% 98.95%

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.
Ceratodon purpureus

Cross-Links

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PubChem 56599466
LOTUS LTS0203834
wikiData Q27137832