Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7929
- Core Entity Id
- 11988
- Source Entity Count
- 1
- Preferred Name
- 6''-o-vanilloyliridin
- Name En
- Pubchem Id
- 11115062
- Smiles Canonical
- COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
- Molecular Formula
- C32H32O16
- Molecular Weight
- 672.5920
- Inchikey
- QJIJXRYWRDSFAA-ZPWUYAKLSA-N
- Inchi
- InChI=1S/C32H32O16/c1-41-18-8-13(5-6-16(18)33)31(40)46-12-22-25(36)27(38)28(39)32(48-22)47-21-10-19-23(26(37)30(21)44-4)24(35)15(11-45-19)14-7-17(34)29(43-3)20(9-14)42-2/h5-11,22,25,27-28,32-34,36-39H,12H2,1-4H3/t22-,25-,27+,28-,32-/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6546
- Num H Donors
- 6
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1310
- Polar Surface Area
- 220.0000
- Molecular Volume
- 420.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6''-O-Vanilloyliridin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6''-O-Vanilloyliridin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6''-O-vanilloyliridin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6''-o-vanilloyliridin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6''-o-vanilloyliridin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
射干
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE GAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Blackberrylily
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
射干SHE GANBlackberrylily
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012727
Tcmid
22328
Sym Map
SMIT18156
Pub Chem
11115062
Tcmbank
TCMBANKIN046829
Etcm Ingredient
6''-O-vanilloyliridin
Itcmdb Generated
ITX-INGREDIENT-E5CBD46EDA10
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C32H32O16/c1-41-18-8-13(5-6-16(18)33)31(40)46-12-22-25(36)27(38)28(39)32(48-22)47-21-10-19-23(26(37)30(21)44-4)24(35)15(11-45-19)14-7-17(34)29(43-3)20(9-14)42-2/h5-11,22,25,27-28,32-34,36-39H,12H2,1-4H3/t22-,25-,27+,28-,32-/m1/s1
Mol Wt
672.5920000000006
37 Flag
37
C Count
33
Mol Log P
1.654599999999999
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
QJIJXRYWRDSFAA-ZPWUYAKLSA-N
Suppress
0
Tcm Name
射干
Tcm Name2
SHE GAN
Mol2 Path
/TCM_database/2007_3d_all/22344.mol2
Reference
4128
Num Hdonors
6
Tcm Name En
Blackberrylily
Num H Donors
6
Drug Likeness
0.131
Num Hacceptors
16
Isomeric Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
Num H Acceptors
15
Canonical Smiles
COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC(=O)C5=CC(=C(C=C5)O)OC)O)O)O
Molecular Weight
672.170
Molecular Volume
420
Molecular Weight
671
Molecular Formula
C32H32O16
Molecular Formula
C32H32O16
Num Rotatable Bonds
10
Num Rotatable Bonds
11
Molecular Polar Surface Area
220
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.131