PlantaeDB Logo
Login Sign-up

Virescenoside O

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

Top
Internal ID 3188d59d-e64c-4629-bac3-ae4a6f6287ac
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (2R,3S,4R,5S,6R)-2-[[(1S,2S,4aR,4bR,7R,9R,10aR)-7-ethenyl-2,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC1(CCC2C(=C1)C(CC3C2(CCC(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)C)O)C=C
SMILES (Isomeric) C[C@@]1(CC[C@H]2C(=C1)[C@@H](C[C@@H]3[C@@]2(CC[C@@H]([C@]3(C)CO[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)C)O)C=C
InChI InChI=1S/C26H42O8/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12-27)34-23/h5,11,15-23,27-32H,1,6-10,12-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+/m0/s1
InChI Key GOZZSRDPICPZST-RXLIATGPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C26H42O8
Molecular Weight 482.60 g/mol
Exact Mass 482.28796829 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

Top
(2R,3S,4R,5S,6R)-2-[[(1S,2S,4aR,4bR,7R,9R,10aR)-7-ethenyl-2,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
(2R,3S,4R,5S,6R)-2-(((1S,2S,4aR,4bR,7R,9R,10aR)-7-ethenyl-2,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
RefChem:934058
(2R,3S,4R,5S,6R)-2-(((1S,2S,4aR,7R,9R)-7-ethenyl-2,9-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
433334-38-4
CHEMBL465082
GOZZSRDPICPZST-RXLIATGPSA-
CHEBI:208727
InChI=1/C26H42O8/c1-5-24(2)8-6-15-14(11-24)16(28)10-18-25(15,3)9-7-19(29)26(18,4)13-33-23-22(32)21(31)20(30)17(12-27)34-23/h5,11,15-23,27-32H,1,6-10,12-13H2,2-4H3/t15-,16+,17+,18+,19-,20+,21+,22-,23+,24-,25+,26+/m0/s1

2D Structure

Top
2D Structure of Virescenoside O

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6792 67.92%
Caco-2 - 0.7966 79.66%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6827 68.27%
OATP2B1 inhibitior - 0.7207 72.07%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior - 0.2405 24.05%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5646 56.46%
P-glycoprotein inhibitior - 0.5759 57.59%
P-glycoprotein substrate - 0.7892 78.92%
CYP3A4 substrate + 0.6761 67.61%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8371 83.71%
CYP2C9 inhibition - 0.8822 88.22%
CYP2C19 inhibition - 0.8392 83.92%
CYP2D6 inhibition - 0.9388 93.88%
CYP1A2 inhibition - 0.8330 83.30%
CYP2C8 inhibition + 0.5112 51.12%
CYP inhibitory promiscuity - 0.9509 95.09%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7044 70.44%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9592 95.92%
Skin irritation - 0.5912 59.12%
Skin corrosion - 0.9448 94.48%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8120 81.20%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.7140 71.40%
skin sensitisation - 0.8965 89.65%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity - 0.6657 66.57%
Acute Oral Toxicity (c) III 0.6606 66.06%
Estrogen receptor binding + 0.6452 64.52%
Androgen receptor binding + 0.6414 64.14%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.6431 64.31%
Aromatase binding + 0.7001 70.01%
PPAR gamma + 0.5823 58.23%
Honey bee toxicity - 0.6644 66.44%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9509 95.09%

Targets

Top

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 97.53% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.77% 97.09%
CHEMBL1977 P11473 Vitamin D receptor 91.30% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.55% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.54% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 88.49% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.19% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.85% 86.33%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.37% 94.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.24% 89.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.47% 95.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.23% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.35% 95.56%

Plants that contains it

Top
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

Top
PubChem 21672034
LOTUS LTS0021319
wikiData Q77517797