PlantaeDB Logo
Login Sign-up

Hederacolchiside A1

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 9854b58e-6741-443c-82a9-36e3d1d11b56
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O
InChI InChI=1S/C47H76O16/c1-22-30(49)33(52)35(54)38(59-22)63-37-32(51)26(61-39-36(55)34(53)31(50)25(20-48)60-39)21-58-40(37)62-29-12-13-44(6)27(43(29,4)5)11-14-46(8)28(44)10-9-23-24-19-42(2,3)15-17-47(24,41(56)57)18-16-45(23,46)7/h9,22,24-40,48-55H,10-21H2,1-8H3,(H,56,57)/t22-,24-,25+,26-,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,44-,45+,46+,47-/m0/s1
InChI Key FYSAXYBPXKLMJO-IFECXJOTSA-N
Popularity 9 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H76O16
Molecular Weight 897.10 g/mol
Exact Mass 896.51333633 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 2.37
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 8

Synonyms

Top
106577-39-3
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
HederacolchisideA1
Raddeanoside R13
CHEMBL444941
DTXSID101315772
HY-N6950
AKOS040750430
MS-31671
CS-0027961

2D Structure

Top
2D Structure of Hederacolchiside A1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8872 88.72%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 0.8793 87.93%
OATP1B1 inhibitior - 0.3179 31.79%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7142 71.42%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate - 0.7244 72.44%
CYP3A4 substrate + 0.7258 72.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6870 68.70%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.7370 73.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6459 64.59%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.9750 97.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8796 87.96%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7767 77.67%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding - 0.5965 59.65%
Glucocorticoid receptor binding + 0.6619 66.19%
Aromatase binding + 0.6664 66.64%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.6670 66.70%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5705 57.05%
Fish aquatic toxicity + 0.9603 96.03%

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 97.31% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.12% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.57% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 93.11% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.33% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.84% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.90% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.98% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.82% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.04% 89.00%
CHEMBL5028 O14672 ADAM10 83.47% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.70% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.50% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.70% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.44% 92.50%

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.
Pulsatilla chinensis

Cross-Links

Top
PubChem 11622076
NPASS NPC257468
ChEMBL CHEMBL444941