Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2325
- Core Entity Id
- 5772
- Source Entity Count
- 1
- Preferred Name
- 2"-o-acetylquercitrin
- Name En
- Pubchem Id
- 6324952
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O
- Molecular Formula
- C23H22O12
- Molecular Weight
- 490.4170
- Inchikey
- QYSPPPJDISHVRH-ZKLNTULWSA-N
- Inchi
- InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3/t8-,17-,19+,22+,23-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.0595
- Num H Donors
- 6
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2250
- Polar Surface Area
- 192.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2"-o-acetylquercitrin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2''-O-Acetylquercitrin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2''-O-Acetylquercitrin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2''-o-acetylquercitrin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
兰睡莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAN SHUI LIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blue Waterlily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
DTXSID001341594
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001341594
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-acetyl-rhamnoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Quercetin 3-O-acetyl-rhamnoside
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2''-O-Acetylquercitrin兰睡莲LAN SHUI LIANBlue WaterlilyDTXSID001341594Quercetin 3-O-acetyl-rhamnoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006179HBIN006180
Npass
NPC295840
Tcmid
491
Tcm Id
213959085
Pub Chem
6324952
Tcmbank
TCMBANKIN029664TCMBANKIN037287
Etcm Ingredient
2''-O-Acetylquercitrin
Itcmdb Generated
ITX-INGREDIENT-0B352F113728
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H22O12/c1-8-17(29)19(31)22(33-9(2)24)23(32-8)35-21-18(30)16-14(28)6-11(25)7-15(16)34-20(21)10-3-4-12(26)13(27)5-10/h3-8,17,19,22-23,25-29,31H,1-2H3/t8-,17-,19+,22+,23-/m0/s1
Mol Wt
490.4170000000001
Mol Log P
1.0595
In Ch Ikey
QYSPPPJDISHVRH-ZKLNTULWSA-N
Tcm Name
兰睡莲
Tcm Name2
LAN SHUI LIAN
Mol2 Path
/TCM_database/2007_3d_all/00491.mol2
Reference
1, 2342
Num Hdonors
6
Tcm Name En
Blue Waterlily
Drug Likeness
0.225
Num Hacceptors
12
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)OC(=O)C)O)O
Herb Alias Names
Quercetin 3-O-acetyl-rhamnosideDTXSID001341594
Molecular Weight
490.110
Molecular Weight
0
Molecular Formula
C23H22O12
Molecular Formula
C23H22O12
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.065
Quantitative Estimate Of Drug Likeness（Qed）
0.225