(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9435ba63-a8da-42d7-8864-837ce5d02b90
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(1S,2S,4S,5R,6S,11R,14R,15S,18S,21R,22S,23R)-6,10,10,14,15,21,22-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosane-9,25-dione
SMILES (Canonical)	CC1CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5C7C(C4(C2C1C)OC3=O)O7)C)(C)C)C)C
SMILES (Isomeric)	C[C@@H]1CC[C@]23CC[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5[C@H]7[C@@H]([C@@]4([C@@H]2[C@H]1C)OC3=O)O7)(CCC(=O)C6(C)C)C)C)C
InChI	InChI=1S/C30H44O4/c1-16-8-13-29-15-14-28(7)27(6)12-9-18-25(3,4)19(31)10-11-26(18,5)22(27)20-23(33-20)30(28,34-24(29)32)21(29)17(16)2/h16-18,20-23H,8-15H2,1-7H3/t16-,17+,18+,20+,21-,22-,23+,26+,27-,28+,29+,30-/m1/s1
InChI Key	WUUCZIQANDYQFO-GYSALMHOSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₄₄O₄
Molecular Weight	468.70 g/mol
Exact Mass	468.32395988 g/mol
Topological Polar Surface Area (TPSA)	55.90 Å²
XlogP	6.20
Atomic LogP (AlogP)	5.96
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	0

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	-	0.5650	56.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7028	70.28%
OATP2B1 inhibitior	-	0.8601	86.01%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9850	98.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.8000	80.00%
P-glycoprotein inhibitior	+	0.6133	61.33%
P-glycoprotein substrate	-	0.6852	68.52%
CYP3A4 substrate	+	0.6842	68.42%
CYP2C9 substrate	-	0.8009	80.09%
CYP2D6 substrate	-	0.8419	84.19%
CYP3A4 inhibition	-	0.7929	79.29%
CYP2C9 inhibition	-	0.8362	83.62%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.9546	95.46%
CYP1A2 inhibition	-	0.7138	71.38%
CYP2C8 inhibition	-	0.5698	56.98%
CYP inhibitory promiscuity	-	0.9725	97.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5991	59.91%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9090	90.90%
Skin irritation	-	0.6102	61.02%
Skin corrosion	-	0.7656	76.56%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4783	47.83%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5421	54.21%
skin sensitisation	-	0.7985	79.85%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.7522	75.22%
Acute Oral Toxicity (c)	III	0.5246	52.46%
Estrogen receptor binding	+	0.7885	78.85%
Androgen receptor binding	+	0.7587	75.87%
Thyroid receptor binding	+	0.6425	64.25%
Glucocorticoid receptor binding	+	0.8379	83.79%
Aromatase binding	+	0.7740	77.40%
PPAR gamma	+	0.6880	68.80%
Honey bee toxicity	-	0.7586	75.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9851	98.51%

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
CHEMBL1914	P06276	Butyrylcholinesterase	96.89%	95.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.54%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.57%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.36%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.87%	85.30%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.18%	93.04%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.87%	96.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.94%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	82.86%	95.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.05%	93.40%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.18%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.15%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.80%	86.33%
CHEMBL2581	P07339	Cathepsin D	80.46%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.26%	96.09%

Plants that contains it

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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.

Croton steenkampianus

Daphne aurantiaca

Garcinia cantleyana

Hymenodictyon orixense