Camellisin B

Details

• Internal ID: 70b90528-e6d5-402e-bf6f-c5863f8994f7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (3S,4R,4aR,6aR,6bS,8aR,11R,12S,12aS,14aR,14bS)-3,13-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-9,14-dioxo-2,3,4a,5,6,7,8,10,11,12,12a,14a-dodecahydro-1H-picene-4-carboxylic acid
• InChI: InChI=1S/C30H44O6/c1-15-14-19(32)27(4)12-13-28(5)21(20(27)16(15)2)22(33)23(34)24-26(3)10-9-18(31)30(7,25(35)36)17(26)8-11-29(24,28)6/h15-18,20,24,31,33H,8-14H2,1-7H3,(H,35,36)/t15-,16+,17-,18+,20+,24-,26+,27+,28-,29-,30-/m1/s1
• InChI Key: SNQXMFAFYZXNGR-NNRITSKLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₆
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.31378912 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.5931	59.31%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8012	80.12%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8014	80.14%
OATP1B3 inhibitior	-	0.3866	38.66%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5592	55.92%
BSEP inhibitior	+	0.7939	79.39%
P-glycoprotein inhibitior	-	0.5470	54.70%
P-glycoprotein substrate	-	0.5701	57.01%
CYP3A4 substrate	+	0.6907	69.07%
CYP2C9 substrate	-	0.7828	78.28%
CYP2D6 substrate	-	0.8923	89.23%
CYP3A4 inhibition	-	0.8149	81.49%
CYP2C9 inhibition	-	0.9074	90.74%
CYP2C19 inhibition	-	0.8980	89.80%
CYP2D6 inhibition	-	0.9539	95.39%
CYP1A2 inhibition	-	0.8945	89.45%
CYP2C8 inhibition	-	0.5892	58.92%
CYP inhibitory promiscuity	-	0.9730	97.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6433	64.33%
Eye corrosion	-	0.9931	99.31%
Eye irritation	-	0.9117	91.17%
Skin irritation	+	0.6902	69.02%
Skin corrosion	-	0.9360	93.60%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3834	38.34%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7755	77.55%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6146	61.46%
Acute Oral Toxicity (c)	I	0.3744	37.44%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	+	0.7397	73.97%
Thyroid receptor binding	+	0.6198	61.98%
Glucocorticoid receptor binding	+	0.7928	79.28%
Aromatase binding	+	0.7513	75.13%
PPAR gamma	+	0.6591	65.91%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.17%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.70%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.11%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.90%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.56%	97.05%
CHEMBL340	P08684	Cytochrome P450 3A4	81.37%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.33%	93.04%
CHEMBL2581	P07339	Cathepsin D	81.07%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.76%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.40%	94.78%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 46850616
• LOTUS: LTS0107106
• wikiData: Q105256641