PlantaeDB Logo
Login Sign-up

[(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

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 488a90aa-250d-4fc0-be70-3a4c39e3f94c
Taxonomy Organoheterocyclic compounds > Naphthothiazoles
IUPAC Name [(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H48N2O12S/c1-16-11-10-12-17(2)38(49)41-29-33(47)26-25(28-36(29)54-24(15-42)40-28)27-35(21(6)32(26)46)53-39(8,37(27)48)51-14-13-23(50-9)18(3)34(52-22(7)43)20(5)31(45)19(4)30(16)44/h10-14,16,18-20,23,30-31,34,42,44-47H,15H2,1-9H3,(H,41,49)/b11-10+,14-13-,17-12+/t16-,18-,19-,20+,23+,30-,31-,34+,39-/m1/s1
InChI Key IHVNYAAWOJQEJG-RXYHLRNBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H48N2O12S
Molecular Weight 768.90 g/mol
Exact Mass 768.29279614 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 5.15
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(7R,9Z,11S,12R,13R,14S,15R,16R,17R,18R,19E,21E)-2,15,17,32-tetrahydroxy-28-(hydroxymethyl)-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,33-dioxa-27-thia-24,29-diazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26(30),28-nonaen-13-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7348 73.48%
Caco-2 - 0.8582 85.82%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Plasma membrane 0.3386 33.86%
OATP2B1 inhibitior + 0.5869 58.69%
OATP1B1 inhibitior + 0.7669 76.69%
OATP1B3 inhibitior + 0.9282 92.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9886 98.86%
P-glycoprotein inhibitior + 0.5877 58.77%
P-glycoprotein substrate + 0.8022 80.22%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition + 0.5378 53.78%
CYP2C9 inhibition + 0.5181 51.81%
CYP2C19 inhibition - 0.5755 57.55%
CYP2D6 inhibition - 0.8871 88.71%
CYP1A2 inhibition - 0.6905 69.05%
CYP2C8 inhibition + 0.8104 81.04%
CYP inhibitory promiscuity + 0.6536 65.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.5778 57.78%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9095 90.95%
Skin irritation - 0.7787 77.87%
Skin corrosion - 0.9305 93.05%
Ames mutagenesis + 0.5363 53.63%
Human Ether-a-go-go-Related Gene inhibition + 0.6525 65.25%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5203 52.03%
skin sensitisation - 0.8402 84.02%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7677 76.77%
Acute Oral Toxicity (c) III 0.6376 63.76%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7814 78.14%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7837 78.37%
Aromatase binding + 0.6646 66.46%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.6910 69.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9531 95.31%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.75% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.43% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.92% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 97.76% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.22% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 96.35% 94.73%
CHEMBL2581 P07339 Cathepsin D 96.23% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.87% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.81% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.44% 96.77%
CHEMBL1937 Q92769 Histone deacetylase 2 89.47% 94.75%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.34% 93.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.59% 81.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.11% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.00% 99.15%
CHEMBL325 Q13547 Histone deacetylase 1 82.57% 95.92%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.59% 98.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.06% 96.39%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.87% 96.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.84% 93.99%

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 162878337
LOTUS LTS0120428
wikiData Q105113265