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Forskoditerpenoside 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 9bec2f3d-2106-454c-8768-769ca9b19398
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1
InChI Key VTUVSVLCBDCVJA-ZRHKENGMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H46O12
Molecular Weight 598.70 g/mol
Exact Mass 598.29892690 g/mol
Topological Polar Surface Area (TPSA) 178.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.80
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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6beta,7beta-diacetoxy-8,13-epoxy-labd-14-en-11-one-1alpha-O-beta-D-glucopyranoside
(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-10-(beta-D-glucopyranosyloxy)-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromene-5,6-diyl diacetate
CHEBI:65908
DTXSID801100067
Q27134403
(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5,6-Bis(acetyloxy)-3-ethenyl-10-(beta-D-glucopyranosyloxy)dodecahydro-3,4a,7,7,10a-pentamethyl-1H-naphtho[2,1-b]pyran-1-one
[(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
1041183-13-4

2D Structure

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2D Structure of Forskoditerpenoside D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5485 54.85%
Caco-2 - 0.8356 83.56%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7855 78.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8301 83.01%
OATP1B3 inhibitior + 0.8363 83.63%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7312 73.12%
P-glycoprotein inhibitior + 0.6917 69.17%
P-glycoprotein substrate - 0.7536 75.36%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8865 88.65%
CYP3A4 inhibition - 0.6031 60.31%
CYP2C9 inhibition - 0.8412 84.12%
CYP2C19 inhibition - 0.9002 90.02%
CYP2D6 inhibition - 0.9518 95.18%
CYP1A2 inhibition - 0.8873 88.73%
CYP2C8 inhibition + 0.4714 47.14%
CYP inhibitory promiscuity - 0.9451 94.51%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6797 67.97%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.6656 66.56%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4202 42.02%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.7733 77.33%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity + 0.7690 76.90%
Acute Oral Toxicity (c) III 0.7548 75.48%
Estrogen receptor binding + 0.6957 69.57%
Androgen receptor binding + 0.6447 64.47%
Thyroid receptor binding + 0.5175 51.75%
Glucocorticoid receptor binding + 0.6094 60.94%
Aromatase binding + 0.6721 67.21%
PPAR gamma + 0.6821 68.21%
Honey bee toxicity - 0.6767 67.67%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9262 92.62%

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 98.04% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.70% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.97% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.91% 91.24%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 92.17% 82.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.25% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.61% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 88.39% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.22% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.99% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 85.60% 92.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.74% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.74% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.51% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.70% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.11% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 81.94% 91.19%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.98% 93.04%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.39% 96.77%

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.
Coleus barbatus var. barbatus

Cross-Links

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PubChem 24795561
LOTUS LTS0205083
wikiData Q27134403