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4-[(2S,4R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one

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 c1317ae2-94b6-42fd-b306-fadd33ae0b07
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 4-[(2S,4R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one
SMILES (Canonical) CC1(C2CCC3C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)O)C)CC(OC3O)C5=CCOC5=O)C
SMILES (Isomeric) C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]3[C@@H]2C[C@H](O[C@H]3O)C4=CCOC4=O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI InChI=1S/C26H40O10/c1-25(2)17-5-4-12-14(10-15(34-23(12)32)13-7-9-33-22(13)31)26(17,3)8-6-18(25)36-24-21(30)20(29)19(28)16(11-27)35-24/h7,12,14-21,23-24,27-30,32H,4-6,8-11H2,1-3H3/t12-,14+,15+,16-,17+,18+,19-,20+,21-,23-,24+,26-/m1/s1
InChI Key FPNUJGSJUSZNKB-LWXRDYLFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40O10
Molecular Weight 512.60 g/mol
Exact Mass 512.26214747 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 0.23
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[(2S,4R,4aR,6aR,8S,10aR,10bS)-4-hydroxy-7,7,10a-trimethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4,4a,5,6,6a,8,9,10,10b-decahydro-1H-benzo[f]isochromen-2-yl]-2H-furan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8269 82.69%
Caco-2 - 0.8478 84.78%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8684 86.84%
OATP2B1 inhibitior - 0.5837 58.37%
OATP1B1 inhibitior + 0.8455 84.55%
OATP1B3 inhibitior + 0.8397 83.97%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7011 70.11%
P-glycoprotein inhibitior - 0.5443 54.43%
P-glycoprotein substrate - 0.7883 78.83%
CYP3A4 substrate + 0.7198 71.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8795 87.95%
CYP3A4 inhibition - 0.9296 92.96%
CYP2C9 inhibition - 0.8468 84.68%
CYP2C19 inhibition - 0.8896 88.96%
CYP2D6 inhibition - 0.9296 92.96%
CYP1A2 inhibition - 0.8915 89.15%
CYP2C8 inhibition + 0.4912 49.12%
CYP inhibitory promiscuity - 0.8491 84.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5939 59.39%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9391 93.91%
Skin irritation - 0.6198 61.98%
Skin corrosion - 0.9435 94.35%
Ames mutagenesis - 0.7107 71.07%
Human Ether-a-go-go-Related Gene inhibition + 0.7361 73.61%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7923 79.23%
skin sensitisation - 0.9070 90.70%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.7705 77.05%
Acute Oral Toxicity (c) I 0.6587 65.87%
Estrogen receptor binding + 0.6763 67.63%
Androgen receptor binding + 0.6956 69.56%
Thyroid receptor binding - 0.5149 51.49%
Glucocorticoid receptor binding + 0.6407 64.07%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.6169 61.69%
Honey bee toxicity - 0.6697 66.97%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9738 97.38%

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 98.50% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.60% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.21% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.77% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.11% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.94% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.47% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.19% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 87.71% 95.93%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 87.66% 83.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.61% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.51% 96.21%
CHEMBL2996 Q05655 Protein kinase C delta 82.93% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.76% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.30% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.90% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.33% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.12% 99.17%

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.
Curcuma mangga

Cross-Links

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PubChem 162883586
LOTUS LTS0095230
wikiData Q104999292