PlantaeDB Logo
Login Sign-up

(1R,2S,4R,7S,10R,18S,19S,27R,30S,37S)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

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 a68ba7ba-52fd-48ba-bb3e-14197105f83d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,2S,4R,7S,10R,18S,19S,27R,30S,37S)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone
SMILES (Canonical) CC(C)C12C(=O)N3C4C5(C(C3(C(=O)N1C)SSSS2)OC67C(C58C(N6C(=O)C(N(C7=O)C)CO)NC9=CC=CC=C89)O)C1=CC=CC=C1N4
SMILES (Isomeric) CC(C)[C@]12C(=O)N3[C@@H]4[C@]5([C@@H]([C@]3(C(=O)N1C)SSSS2)O[C@@]67[C@H]([C@]58[C@@H](N6C(=O)[C@@H](N(C7=O)C)CO)NC9=CC=CC=C89)O)C1=CC=CC=C1N4
InChI InChI=1S/C32H32N6O7S4/c1-14(2)31-27(44)38-24-29(16-10-6-8-12-18(16)34-24)22(32(38,26(43)36(31)4)47-49-48-46-31)45-30-21(41)28(29)15-9-5-7-11-17(15)33-23(28)37(30)20(40)19(13-39)35(3)25(30)42/h5-12,14,19,21-24,33-34,39,41H,13H2,1-4H3/t19-,21-,22-,23+,24+,28+,29+,30+,31-,32+/m0/s1
InChI Key PZFMMBJJDMZAIP-UPPDCLTISA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C32H32N6O7S4
Molecular Weight 740.90 g/mol
Exact Mass 740.12153208 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,4R,7S,10R,18S,19S,27R,30S,37S)-37-hydroxy-7-(hydroxymethyl)-6,36-dimethyl-30-propan-2-yl-3-oxa-31,32,33,34-tetrathia-6,9,11,26,28,36-hexazadecacyclo[28.4.2.14,18.01,28.02,19.04,9.010,18.012,17.019,27.020,25]heptatriaconta-12,14,16,20,22,24-hexaene-5,8,29,35-tetrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7485 74.85%
Caco-2 - 0.8290 82.90%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.3634 36.34%
OATP2B1 inhibitior - 0.5728 57.28%
OATP1B1 inhibitior + 0.8360 83.60%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9280 92.80%
P-glycoprotein inhibitior + 0.7092 70.92%
P-glycoprotein substrate + 0.6544 65.44%
CYP3A4 substrate + 0.6807 68.07%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8341 83.41%
CYP3A4 inhibition - 0.8442 84.42%
CYP2C9 inhibition - 0.6453 64.53%
CYP2C19 inhibition - 0.6706 67.06%
CYP2D6 inhibition - 0.8688 86.88%
CYP1A2 inhibition - 0.7190 71.90%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8231 82.31%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6395 63.95%
Eye corrosion - 0.9813 98.13%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7611 76.11%
Skin corrosion - 0.9198 91.98%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7094 70.94%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6127 61.27%
skin sensitisation - 0.8306 83.06%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.7251 72.51%
Acute Oral Toxicity (c) III 0.5469 54.69%
Estrogen receptor binding + 0.7790 77.90%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding + 0.6359 63.59%
Glucocorticoid receptor binding + 0.6624 66.24%
Aromatase binding + 0.6409 64.09%
PPAR gamma + 0.7587 75.87%
Honey bee toxicity - 0.7958 79.58%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8944 89.44%

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
CHEMBL2581 P07339 Cathepsin D 99.00% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 97.39% 92.97%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.59% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 91.58% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.50% 99.23%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.43% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.66% 95.56%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 89.54% 89.44%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.77% 90.08%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.86% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.85% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.29% 94.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.79% 88.56%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.03% 100.00%
CHEMBL4208 P20618 Proteasome component C5 81.97% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.43% 94.45%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.09% 93.65%

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.
Euphorbia ebracteolata
Hugonia castaneifolia

Cross-Links

Top
PubChem 163039327
LOTUS LTS0276457
wikiData Q104999233