Rancinamycin III

Details

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Internal ID 5dd70015-2653-4533-9310-81947215158a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives
IUPAC Name 3,4,5,6-tetrahydroxycyclohexene-1-carbaldehyde
SMILES (Canonical) C1=C(C(C(C(C1O)O)O)O)C=O
SMILES (Isomeric) C1=C(C(C(C(C1O)O)O)O)C=O
InChI InChI=1S/C7H10O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h1-2,4-7,9-12H
InChI Key KQQCGAKRCKYICB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C7H10O5
Molecular Weight 174.15 g/mol
Exact Mass 174.05282342 g/mol
Topological Polar Surface Area (TPSA) 98.00 Ų
XlogP -2.30
Atomic LogP (AlogP) -2.43
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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SCHEMBL16431322

2D Structure

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2D Structure of Rancinamycin III

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9167 91.67%
Caco-2 - 0.8403 84.03%
Blood Brain Barrier - 0.6129 61.29%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6823 68.23%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8846 88.46%
OATP1B3 inhibitior + 0.9706 97.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9820 98.20%
P-glycoprotein inhibitior - 0.9754 97.54%
P-glycoprotein substrate - 0.9742 97.42%
CYP3A4 substrate - 0.6890 68.90%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8308 83.08%
CYP3A4 inhibition - 0.8116 81.16%
CYP2C9 inhibition - 0.8022 80.22%
CYP2C19 inhibition - 0.9267 92.67%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.7007 70.07%
CYP2C8 inhibition - 0.9732 97.32%
CYP inhibitory promiscuity - 0.7334 73.34%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7923 79.23%
Carcinogenicity (trinary) Non-required 0.6438 64.38%
Eye corrosion - 0.9282 92.82%
Eye irritation - 0.7912 79.12%
Skin irritation + 0.6521 65.21%
Skin corrosion - 0.8852 88.52%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8268 82.68%
Micronuclear + 0.6100 61.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation + 0.7085 70.85%
Respiratory toxicity - 0.7667 76.67%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity + 0.6433 64.33%
Acute Oral Toxicity (c) IV 0.4590 45.90%
Estrogen receptor binding - 0.8393 83.93%
Androgen receptor binding - 0.8560 85.60%
Thyroid receptor binding - 0.6830 68.30%
Glucocorticoid receptor binding - 0.8002 80.02%
Aromatase binding - 0.8688 86.88%
PPAR gamma - 0.7966 79.66%
Honey bee toxicity - 0.8152 81.52%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.8054 80.54%

Targets

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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
CHEMBL4040 P28482 MAP kinase ERK2 97.80% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.27% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71438888
LOTUS LTS0258890
wikiData Q77561422