PlantaeDB Logo
Login Sign-up

[7-hydroxy-17-(2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(methylamino)benzoate

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 c965b72a-6ad4-4e38-8859-bae861c31185
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [7-hydroxy-17-(2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(methylamino)benzoate
SMILES (Canonical) CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(C6C(OC5O6)(C)C)O)C)C)O)C)OC(=O)C7=CC=CC=C7NC)C
SMILES (Isomeric) CC1(C(CCC2(C1CC(C3(C2CCC4(C3=CCC4C5CC(C6C(OC5O6)(C)C)O)C)C)O)C)OC(=O)C7=CC=CC=C7NC)C
InChI InChI=1S/C38H55NO6/c1-34(2)28-20-29(41)38(7)26-14-13-23(22-19-25(40)31-35(3,4)45-33(22)44-31)36(26,5)17-15-27(38)37(28,6)18-16-30(34)43-32(42)21-11-9-10-12-24(21)39-8/h9-12,14,22-23,25,27-31,33,39-41H,13,15-20H2,1-8H3
InChI Key BRFQVMOVBFUJOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C38H55NO6
Molecular Weight 621.80 g/mol
Exact Mass 621.40293847 g/mol
Topological Polar Surface Area (TPSA) 97.20 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.73
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [7-hydroxy-17-(2-hydroxy-7,7-dimethyl-6,8-dioxabicyclo[3.2.1]octan-4-yl)-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-(methylamino)benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9699 96.99%
Caco-2 - 0.8289 82.89%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6385 63.85%
OATP2B1 inhibitior - 0.7205 72.05%
OATP1B1 inhibitior + 0.8457 84.57%
OATP1B3 inhibitior + 0.9506 95.06%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8916 89.16%
P-glycoprotein inhibitior + 0.7757 77.57%
P-glycoprotein substrate + 0.5831 58.31%
CYP3A4 substrate + 0.7433 74.33%
CYP2C9 substrate - 0.7970 79.70%
CYP2D6 substrate - 0.8297 82.97%
CYP3A4 inhibition - 0.5790 57.90%
CYP2C9 inhibition - 0.7071 70.71%
CYP2C19 inhibition - 0.6517 65.17%
CYP2D6 inhibition - 0.8724 87.24%
CYP1A2 inhibition - 0.5724 57.24%
CYP2C8 inhibition + 0.8287 82.87%
CYP inhibitory promiscuity - 0.5297 52.97%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Danger 0.4409 44.09%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9261 92.61%
Skin irritation - 0.7201 72.01%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6967 69.67%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6323 63.23%
skin sensitisation - 0.8311 83.11%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4581 45.81%
Acute Oral Toxicity (c) III 0.4190 41.90%
Estrogen receptor binding + 0.7628 76.28%
Androgen receptor binding + 0.7429 74.29%
Thyroid receptor binding + 0.5557 55.57%
Glucocorticoid receptor binding + 0.8043 80.43%
Aromatase binding + 0.7038 70.38%
PPAR gamma + 0.7145 71.45%
Honey bee toxicity - 0.6373 63.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9904 99.04%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.51% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 93.44% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 93.19% 82.69%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.95% 97.14%
CHEMBL4040 P28482 MAP kinase ERK2 89.89% 83.82%
CHEMBL2581 P07339 Cathepsin D 88.89% 98.95%
CHEMBL5028 O14672 ADAM10 88.86% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.78% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.53% 96.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.40% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.00% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.53% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.87% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 84.86% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.44% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.88% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.38% 94.08%

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.
Citrus lucida

Cross-Links

Top
PubChem 162946527
LOTUS LTS0215536
wikiData Q104944770