TCMKD：ingredient detail

Basic Information

Structure
ID	TCMI16816
Ingredient name	Ampelopsin B
Formula	C28H22O6
PubChem CID	5318088
InChIKey	JJCVXDDMIRXVJA-YNOBPPCASA-N
IUPAC name	(1S,8S,16S)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
Canonical SMILES	C1C(C2=C(C=C(C=C2O)O)C3C(OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O
Isomeric SMILES	C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O

Physicochemical Property

Property	Value	Property	Value	Property	Value
Molecular Weight (MW)	454.5	Volume	462.609	Density	0.982
nHA	6	nHD	5	nRot	2
nRing	6	MaxRing	16	nHet	6
Eye Irritation	0.9	fChar	0	nRig	32
Flexibility	0.062	Stereo Centers	3	TPSA	110.38
logS	-4.0	logP		logD	4.0

Drug-likeness

Lipinski rule-of-five:(All of the following data projections are from ADMET)

Term	Value	Judgment
The average molecular weight (MolWt)	454.5	No
Number of Hydrogen Bond Acceptors (NumHAcceptors)	6	Yes
Number of Hydrogen Bond Donors (NumHDonors)	5	Yes
Wildman-Crippen LogP value (MolLogP)	5.0	No
Number of Rotatable Bonds (NumRotatableBonds)	2	Yes

Quantitative estimation of drug-likeness : 0.286

Toxicity

Property	Value	Property	Value	Property	Value
hERG Blockers	0.22	H-HT	0.141	DILI	0.808
AMES	0.233	Rat Oral Acute Toxicity	0.887	FDAMDD	0.991
Skin Sensitization	0.949	Carcinogencity	0.126	Eye Corrosion	0.003
Eye Irritation	0.9	Respiratory Toxicity	0.303	Bioconcentration Factors	1.601
IGC50	5.657	LC50FM		LC50DM	7.417
NR-AR	0.269	NR-AR-LBD	0.773	NR-AhR	0.874
NR-Aromatase	0.959	NR-ER	0.998	NR-ER-LBD	1
NR-PPAR-gamma	0.309	SR-ARE	0.914	SR-ATAD5	0.08
SR-HSE	0.788	SR-MMP	0.996

Related Diseases

ID	Disease	P_value
TCMD09611	Glomerulosclerosis (disorder)	1.0110431567e-03
TCMD15454	MRSA - Methicillin resistant Staphylococcus aureus infection	1.0110431567e-03
TCMD13812	Lymphoma, Follicular	1.0195954344e-02
TCMD05088	CML progression	1.0243315677e-04
TCMD04350	Child Nutrition Disorders	1.0254202682e-02

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