PlantaeDB Logo
Login Sign-up

9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid

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 204113f7-7fd2-4d6b-80ec-738758faffc2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name 9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H62O10/c1-19(2)20(3)35(7)15-16-37(9)23-11-12-26-34(5,6)31(48-33-29(43)28(42)27(41)25(18-39)47-33)24(46-21(4)40)17-36(26,8)22(23)13-14-38(37,10)30(35)32(44)45/h19-20,24-31,33,39,41-43H,11-18H2,1-10H3,(H,44,45)
InChI Key VAULMUOCCMYLIA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H62O10
Molecular Weight 678.90 g/mol
Exact Mass 678.43429817 g/mol
Topological Polar Surface Area (TPSA) 163.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.85
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8287 82.87%
Caco-2 - 0.8466 84.66%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8922 89.22%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.8044 80.44%
OATP1B3 inhibitior - 0.4453 44.53%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.6224 62.24%
BSEP inhibitior - 0.5149 51.49%
P-glycoprotein inhibitior + 0.7556 75.56%
P-glycoprotein substrate - 0.6368 63.68%
CYP3A4 substrate + 0.6966 69.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8862 88.62%
CYP3A4 inhibition - 0.7980 79.80%
CYP2C9 inhibition - 0.8004 80.04%
CYP2C19 inhibition - 0.8872 88.72%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.7486 74.86%
CYP2C8 inhibition + 0.5847 58.47%
CYP inhibitory promiscuity - 0.9181 91.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.7059 70.59%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9201 92.01%
Skin irritation - 0.5845 58.45%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3752 37.52%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7647 76.47%
skin sensitisation - 0.9026 90.26%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.5546 55.46%
Acute Oral Toxicity (c) III 0.7818 78.18%
Estrogen receptor binding + 0.6543 65.43%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding - 0.5833 58.33%
Glucocorticoid receptor binding + 0.6715 67.15%
Aromatase binding + 0.6819 68.19%
PPAR gamma + 0.6754 67.54%
Honey bee toxicity - 0.6891 68.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6455 64.55%
Fish aquatic toxicity + 0.9814 98.14%

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 98.87% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 92.78% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.97% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.11% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.47% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.86% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.52% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.50% 96.21%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.55% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.23% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.73% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.64% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 85.61% 82.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.16% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.81% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.00% 95.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.83% 94.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.85% 95.71%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.71% 89.05%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.51% 92.78%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.50% 99.17%
CHEMBL5028 O14672 ADAM10 81.29% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.10% 93.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.28% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.07% 100.00%

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 162915465
LOTUS LTS0186480
wikiData Q104199172