Germin

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	7ba51776-9dfd-416e-98fd-4a1df919a618
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > Cerveratrum-type alkaloids
IUPAC Name	6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol
SMILES (Canonical)	CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
SMILES (Isomeric)	CC1CCC2C(C3C(CN2C1)C4CC56C(C4(C(C3O)O)O)C(CC7C5(CCC(C7(O6)O)O)C)O)(C)O
InChI	InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3
InChI Key	RNPABQVCNAUEIY-UHFFFAOYSA-N
Popularity	101 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₇H₄₃NO₈
Molecular Weight	509.60 g/mol
Exact Mass	509.29886733 g/mol
Topological Polar Surface Area (TPSA)	154.00 Å²
XlogP	-1.00
Atomic LogP (AlogP)	-0.81
H-Bond Acceptor	9
H-Bond Donor	7
Rotatable Bonds	0

Synonyms

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Germin

508-65-6

6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol

NSC23881

7-deoxygermine

NSC-23881

Cevane-3.beta.,7.alpha.,14,15.alpha.,16.beta.,20-heptol, 4,9-epoxy-

WLN: T J6 H6 E6 D5665/TC& 3ATU C& ON TX C&OTJ CQ EQ FQ GQ IQ I1 M1 U1 A&Q B&Q

Cevane-3,7,14,15,16,20-heptol, 4,9-epoxy-, (3.beta.,4.alpha.,7.alpha.,15.alpha.,16.beta.)-

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	-	0.5685	56.85%
Caco-2	-	0.7780	77.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.7482	74.82%
OATP2B1 inhibitior	-	0.5822	58.22%
OATP1B1 inhibitior	+	0.8971	89.71%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6002	60.02%
P-glycoprotein inhibitior	-	0.6921	69.21%
P-glycoprotein substrate	+	0.5298	52.98%
CYP3A4 substrate	+	0.7101	71.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7194	71.94%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9069	90.69%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.9442	94.42%
CYP2C8 inhibition	+	0.4736	47.36%
CYP inhibitory promiscuity	-	0.9914	99.14%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5331	53.31%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9462	94.62%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.6437	64.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4424	44.24%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5339	53.39%
skin sensitisation	-	0.8492	84.92%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.6105	61.05%
Acute Oral Toxicity (c)	III	0.3705	37.05%
Estrogen receptor binding	+	0.6006	60.06%
Androgen receptor binding	+	0.7551	75.51%
Thyroid receptor binding	+	0.5610	56.10%
Glucocorticoid receptor binding	+	0.5914	59.14%
Aromatase binding	+	0.7315	73.15%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.7755	77.55%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	-	0.5435	54.35%

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	95.51%	96.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	93.44%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.21%	100.00%
CHEMBL1871	P10275	Androgen Receptor	92.14%	96.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.99%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.61%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.61%	82.69%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.92%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.10%	96.77%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.32%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.65%	95.50%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.55%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.61%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.41%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.88%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.85%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%
CHEMBL259	P32245	Melanocortin receptor 4	81.76%	95.38%
CHEMBL238	Q01959	Dopamine transporter	81.10%	95.88%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.30%	96.25%

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.

Veratrum album

Veratrum dahuricum

Veratrum maackii var. parviflorum

Veratrum viride