PlantaeDB Logo
Login Sign-up

(2S,3R,6S,8R,9R,12S,15S,22R)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

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 bb8206bd-2edb-43bf-aeca-851f723df5e0
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (2S,3R,6S,8R,9R,12S,15S,22R)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol
SMILES (Canonical) CC(=C)C1C(C=C2C(O1)CCC3(C2(CCC4C3(C5=C(C4)C6=C(N5)C=C7C(=C6)CC8C7=CC(OC8(C)C)(C)C)C)O)C)O
SMILES (Isomeric) CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=C(N5)C=C7C(=C6)C[C@@H]8C7=CC(OC8(C)C)(C)C)C)O)C)O
InChI InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26+,29+,30-,31+,35+,36+,37+/m0/s1
InChI Key HVLXXQDJGPKVMK-RISIKYRBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H47NO4
Molecular Weight 569.80 g/mol
Exact Mass 569.35050898 g/mol
Topological Polar Surface Area (TPSA) 74.70 Ų
XlogP 5.00
Atomic LogP (AlogP) 6.70
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (2S,3R,6S,8R,9R,12S,15S,22R)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 - 0.7913 79.13%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4716 47.16%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8539 85.39%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.9698 96.98%
P-glycoprotein inhibitior + 0.7733 77.33%
P-glycoprotein substrate + 0.7082 70.82%
CYP3A4 substrate + 0.6998 69.98%
CYP2C9 substrate - 0.8204 82.04%
CYP2D6 substrate - 0.7499 74.99%
CYP3A4 inhibition - 0.8728 87.28%
CYP2C9 inhibition - 0.8773 87.73%
CYP2C19 inhibition - 0.8540 85.40%
CYP2D6 inhibition - 0.9095 90.95%
CYP1A2 inhibition + 0.8362 83.62%
CYP2C8 inhibition + 0.6461 64.61%
CYP inhibitory promiscuity - 0.6491 64.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5100 51.00%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.6953 69.53%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.5724 57.24%
Human Ether-a-go-go-Related Gene inhibition - 0.4446 44.46%
Micronuclear - 0.6100 61.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.7912 79.12%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5472 54.72%
Estrogen receptor binding + 0.8197 81.97%
Androgen receptor binding + 0.7491 74.91%
Thyroid receptor binding + 0.6536 65.36%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.7503 75.03%
PPAR gamma + 0.6888 68.88%
Honey bee toxicity - 0.7621 76.21%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9846 98.46%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.14% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.10% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.74% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 96.86% 92.94%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.02% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.43% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.98% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.89% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.83% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.46% 94.80%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.42% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 86.11% 94.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.16% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.87% 93.04%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.63% 97.28%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 82.08% 91.79%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.96% 80.96%
CHEMBL4530 P00488 Coagulation factor XIII 80.30% 96.00%

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 163186573
LOTUS LTS0275641
wikiData Q105034339