IngredientID 40474
Pomolicacid-3Β-O-Α-L-2-Acetoxyarabinopy-Ranosyl-28-O-Β-D-Glucopyranoside
C43H68O14
Relationship Network
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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40474
- Core Entity Id
- 83485
- Source Entity Count
- 1
- Preferred Name
- Pomolicacid-3Β-O-Α-L-2-Acetoxyarabinopy-Ranosyl-28-O-Β-D-Glucopyranoside
- Name En
- Pubchem Id
- 85206167
- Smiles Canonical
- Cc1ccc(S(=O)(=O)OC2C3CCC(C3)C23CCC3)cc1
- Molecular Formula
- C43H68O14
- Molecular Weight
- 808.4600
- Inchikey
- AGRAIWRZXZWELF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O3S/c1-12-3-7-15(8-4-12)21(18,19)20-16-13-5-6-14(11-13)17(16)9-2-10-17/h3-4,7-8,13-14,16H,2,5-6,9-11H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.1000
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 51.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pomolicacid-3Β-O-Α-L-2-Acetoxyarabinopy-Ranosyl-28-O-Β-D-Glucopyranoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pomolic acid-3β-O-α-L-2-acetoxyarabinopyranosyl-28-O-β-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pomolicacid-3Β-O-Α-L-2-Acetoxyarabinopy-Ranosyl-28-O-Β-D-Glucopyranoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
pomolicacid-3β-o-α-l-2-acetoxyarabinopy-ranosyl-28-o-β-d-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枸骨叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU GU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Holly Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pomolic acid-3β-O-α-L-2-acetoxyarabinopyranosyl-28-O-β-D-glucopyranoside枸骨叶GOU GU YEChinese Holly Leaf
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT26220
Tcmbank
TCMBANKIN001200TCMBANKIN009769
Etcm Ingredient
Pomolic acid-3β-O-α-L-2-acetoxyarabinopyranosyl-28-O-β-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-386B40725D2BITX-INGREDIENT-BB3C148ED5F9ITX-INGREDIENT-F5824E21542B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Smiles
CC1=CC=C(C=C1)S(=O)(=O)OC2C3CCC(C3)C24CCC4
Version
v2
Suppress
0
Tcm Name
枸骨叶
Tcm Name2
GOU GU YE
Mol2 Path
/TCM_database/2007_3d_all/17697.mol2
Reference
660
Tcm Name En
Chinese Holly Leaf
Molecular Weight
808.460
Molecular Formula
C43H68O14
Molecular Formula
C17H22O3S
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.117