Celahin C

Details

• Internal ID: 06f71075-bfcd-4dfb-8d1a-e02c72853234
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Agarofurans
• IUPAC Name: [(1S,2R,4S,5R,6S,7S,9R,12R)-4,12-diacetyloxy-6-(acetyloxymethyl)-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
• SMILES (Canonical): CC1CC(C(C2(C13C(C(CC2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C
• SMILES (Isomeric): C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C)COC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C28H36O10/c1-15-12-21(35-17(3)30)23(32)27(14-34-16(2)29)22(37-25(33)19-10-8-7-9-11-19)13-20-24(36-18(4)31)28(15,27)38-26(20,5)6/h7-11,15,20-24,32H,12-14H2,1-6H3/t15-,20-,21+,22+,23+,24-,27-,28-/m1/s1
• InChI Key: SPZUYBGWJJYLAL-NHJLZMLCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₁₀
• Molecular Weight: 532.60 g/mol
• Exact Mass: 532.23084734 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• CHEMBL507495
• BDBM50242201
• 1beta-Hydroxy-2beta,6alpha,15-triacetoxy-9alpha-benzoyloxydihydro-beta-agarofuran

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9788	97.88%
Caco-2	-	0.6875	68.75%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7853	78.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8799	87.99%
OATP1B3 inhibitior	+	0.8366	83.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8364	83.64%
BSEP inhibitior	+	0.6790	67.90%
P-glycoprotein inhibitior	+	0.8123	81.23%
P-glycoprotein substrate	-	0.6028	60.28%
CYP3A4 substrate	+	0.6632	66.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8409	84.09%
CYP3A4 inhibition	-	0.6275	62.75%
CYP2C9 inhibition	+	0.5355	53.55%
CYP2C19 inhibition	-	0.6200	62.00%
CYP2D6 inhibition	-	0.9650	96.50%
CYP1A2 inhibition	-	0.7373	73.73%
CYP2C8 inhibition	+	0.7094	70.94%
CYP inhibitory promiscuity	-	0.8202	82.02%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6100	61.00%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9022	90.22%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9564	95.64%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7442	74.42%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8811	88.11%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4607	46.07%
Acute Oral Toxicity (c)	III	0.3566	35.66%
Estrogen receptor binding	+	0.8421	84.21%
Androgen receptor binding	+	0.6633	66.33%
Thyroid receptor binding	+	0.6426	64.26%
Glucocorticoid receptor binding	+	0.7266	72.66%
Aromatase binding	+	0.6162	61.62%
PPAR gamma	+	0.7031	70.31%
Honey bee toxicity	-	0.7854	78.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9966	99.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.90%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.61%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	93.53%	97.79%
CHEMBL2581	P07339	Cathepsin D	92.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.55%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.87%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL5028	O14672	ADAM10	86.75%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.51%	99.23%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	84.91%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.32%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.60%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.11%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.80%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.98%	83.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.40%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.40%	97.14%

Plants that contains it

• Adenopeltis serrata
• Bituminaria bituminosa
• Celastrus hindsii
• Centaurea seridis
• Chrozophora tinctoria
• Cneorum pulverulentum
• Dalbergia stipulacea
• Delphinium ajacis
• Elaeagnus commutata
• Eucalyptus flocktoniae
• Flindersia brayleyana
• Heracleum sphondylium
• Jungermannia obovata
• Kummerowia striata
• Mascarenhasia arborescens
• Meconopsis napaulensis
• Merremia umbellata
• Microtropis japonica
• Millettia conraui
• Palafoxia rosea
• Pedicularis condensata
• Perityle vaseyi
• Phoebe formosana
• Piloselloides hirsuta
• Plectranthus garckeanus
• Porella swartziana
• Quercus mongolica
• Rheum webbianum
• Salacia chinensis
• Salvia coulteri
• Satureja cuneifolia
• Senecio flavus
• Sida cordifolia
• Solanum sisymbriifolium
• Thymbra spicata
• Turraeanthus mannii

Cross-Links

• PubChem: 10007243
• NPASS: NPC27377
• LOTUS: LTS0273152
• wikiData: Q104399852