PlantaeDB Logo
Login Sign-up

Broussonetine U

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 0f9e38f2-b01c-4431-a77b-5aa2708cda2e
Taxonomy Organoheterocyclic compounds > Pyrrolines
IUPAC Name 13-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyrrol-5-yl]-1-hydroxytridecan-5-one
SMILES (Canonical) C(CCCCC(=O)CCCCO)CCCC1=NC(C(C1O)O)CO
SMILES (Isomeric) C(CCCCC(=O)CCCCO)CCCC1=N[C@@H]([C@H]([C@@H]1O)O)CO
InChI InChI=1S/C18H33NO5/c20-12-8-7-10-14(22)9-5-3-1-2-4-6-11-15-17(23)18(24)16(13-21)19-15/h16-18,20-21,23-24H,1-13H2/t16-,17-,18-/m1/s1
InChI Key PRALTWWUFVAKLH-KZNAEPCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C18H33NO5
Molecular Weight 343.50 g/mol
Exact Mass 343.23587315 g/mol
Topological Polar Surface Area (TPSA) 110.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Broussonetine U

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7376 73.76%
Caco-2 - 0.8027 80.27%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.7105 71.05%
OATP2B1 inhibitior - 0.8520 85.20%
OATP1B1 inhibitior + 0.9257 92.57%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8482 84.82%
P-glycoprotein inhibitior - 0.8382 83.82%
P-glycoprotein substrate - 0.8057 80.57%
CYP3A4 substrate - 0.5053 50.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7724 77.24%
CYP3A4 inhibition - 0.9745 97.45%
CYP2C9 inhibition - 0.9272 92.72%
CYP2C19 inhibition - 0.9463 94.63%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.8162 81.62%
CYP2C8 inhibition - 0.8137 81.37%
CYP inhibitory promiscuity - 0.9889 98.89%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6992 69.92%
Eye corrosion - 0.9759 97.59%
Eye irritation - 0.7555 75.55%
Skin irritation - 0.7539 75.39%
Skin corrosion - 0.8775 87.75%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4268 42.68%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.6672 66.72%
skin sensitisation - 0.8689 86.89%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity + 0.4890 48.90%
Acute Oral Toxicity (c) III 0.5683 56.83%
Estrogen receptor binding - 0.6096 60.96%
Androgen receptor binding - 0.7224 72.24%
Thyroid receptor binding + 0.5453 54.53%
Glucocorticoid receptor binding - 0.5806 58.06%
Aromatase binding - 0.6704 67.04%
PPAR gamma - 0.5633 56.33%
Honey bee toxicity - 0.9255 92.55%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity - 0.7076 70.76%
Fish aquatic toxicity - 0.9691 96.91%

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 95.32% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.80% 99.17%
CHEMBL2581 P07339 Cathepsin D 81.29% 98.95%

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.
Broussonetia kazinoki
Broussonetia papyrifera

Cross-Links

Top
PubChem 101012236
NPASS NPC133499
LOTUS LTS0063166
wikiData Q105213570