Serratenediol

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	fa4cdee1-7912-4457-a521-e3fc66744751
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name	(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
SMILES (Canonical)	CC1(C2CCC3(CC4=CCC5C(C(CCC5(C4CCC3C2(CCC1O)C)C)O)(C)C)C)C
SMILES (Isomeric)	C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C2)(CC[C@@H](C3(C)C)O)C
InChI	InChI=1S/C30H50O2/c1-26(2)21-10-8-19-18-28(5)15-12-22-27(3,4)25(32)14-17-30(22,7)23(28)11-9-20(19)29(21,6)16-13-24(26)31/h8,20-25,31-32H,9-18H2,1-7H3/t20-,21-,22-,23-,24-,25-,28-,29+,30-/m0/s1
InChI Key	FMUNNDDBCLRMSL-PIGMOXAFSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₀H₅₀O₂
Molecular Weight	442.70 g/mol
Exact Mass	442.381080833 g/mol
Topological Polar Surface Area (TPSA)	40.50 Å²
XlogP	7.50
Atomic LogP (AlogP)	7.14
H-Bond Acceptor	2
H-Bond Donor	2
Rotatable Bonds	0

Synonyms

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2239-24-9

Cathaya D

Serrat-14-ene-3,21-diol

Serrat-14-ene-3beta,21alpha-diol

(3S,6R,8S,11R,12S,15S,16R,19S,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol

CHEMBL510572

SCHEMBL5487576

DTXSID10945039

AKOS040762335

C(14a)-Homo-27-norgammacer-14-ene-3,21-diol, (3beta,21alpha)-

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9973	99.73%
Caco-2	-	0.5124	51.24%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6080	60.80%
OATP2B1 inhibitior	-	0.7242	72.42%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9784	97.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6181	61.81%
P-glycoprotein inhibitior	-	0.7207	72.07%
P-glycoprotein substrate	-	0.8534	85.34%
CYP3A4 substrate	+	0.6056	60.56%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.7040	70.40%
CYP3A4 inhibition	-	0.8611	86.11%
CYP2C9 inhibition	-	0.8312	83.12%
CYP2C19 inhibition	-	0.7058	70.58%
CYP2D6 inhibition	-	0.9264	92.64%
CYP1A2 inhibition	-	0.7726	77.26%
CYP2C8 inhibition	-	0.7824	78.24%
CYP inhibitory promiscuity	-	0.7614	76.14%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5850	58.50%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9184	91.84%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9591	95.91%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7359	73.59%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7334	73.34%
skin sensitisation	+	0.5480	54.80%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8064	80.64%
Acute Oral Toxicity (c)	III	0.8158	81.58%
Estrogen receptor binding	+	0.8057	80.57%
Androgen receptor binding	+	0.6132	61.32%
Thyroid receptor binding	+	0.6434	64.34%
Glucocorticoid receptor binding	+	0.7765	77.65%
Aromatase binding	+	0.5499	54.99%
PPAR gamma	+	0.5775	57.75%
Honey bee toxicity	-	0.7938	79.38%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9865	98.65%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.10%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.88%	97.25%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	91.31%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.99%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	89.28%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.14%	91.11%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.25%	85.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.62%	100.00%

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.

Huperzia lucidula

Huperzia serrata

Lycopodiella inundata