Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21728
- Core Entity Id
- 27338
- Source Entity Count
- 1
- Preferred Name
- Hydrangenoside a
- Name En
- Pubchem Id
- 21595218
- Smiles Canonical
- COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
- Molecular Formula
- C31H40O13
- Molecular Weight
- 620.6480
- Inchikey
- BAKYVUHOODEWGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3
- Isomeric Smiles
- COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.4389
- Num H Donors
- 5
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrangenoside A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydrangenoside A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrangenoside a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrangenoside a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
中国绣球
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZHONG GUO XIU QIU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Hydrangea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
74474-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
74474-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon0_000916
Role
alias
Source
HERB_v2
Preferred
No
Name
ACon0_000916
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001114
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_001114
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1606388
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1606388
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331069
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331069
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2269B15
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2269B15
Role
alias
Source
HERB_v2
Preferred
No
Name
HYDRANGENOISDE A
Role
alias
Source
itcmdb_public
Preferred
No
Name
HYDRANGENOISDE A
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001323
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_001323
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863591
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000863591
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
中国绣球ZHONG GUO XIU QIUChinese Hydrangea74474-42-3ACon0_000916ACon1_001114CHEMBL1606388DTXSID60331069HMS2269B15HYDRANGENOISDE AMEGxp0_001323MLS000863591
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029656
Tcmid
9700
Pub Chem
21595218434883
Tcmbank
TCMBANKIN043102
Etcm Ingredient
Hydrangenoside A
Itcmdb Generated
ITX-INGREDIENT-E304BB51FFD9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H40O13/c1-3-22-23(13-21-12-19(35)11-20(42-21)10-18(34)9-6-16-4-7-17(33)8-5-16)24(29(39)40-2)15-41-30(22)44-31-28(38)27(37)26(36)25(14-32)43-31/h3-5,7-8,15,20-23,25-28,30-33,36-38H,1,6,9-14H2,2H3
Mol Wt
620.6480000000005
Mol Log P
0.4389000000000001
In Ch Ikey
BAKYVUHOODEWGV-UHFFFAOYSA-N
Tcm Name
中国绣球
Tcm Name2
ZHONG GUO XIU QIU
Mol2 Path
/TCM_database/2007_3d_all/09701.mol2
Reference
3069
Num Hdonors
5
Tcm Name En
Chinese Hydrangea
Drug Likeness
0.159
Num Hacceptors
13
Isomeric Smiles
COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
Canonical Smiles
COC(=O)C1=COC(C(C1CC2CC(=O)CC(O2)CC(=O)CCC3=CC=C(C=C3)O)C=C)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
HYDRANGENOISDE A74474-42-3MLS000863591MEGxp0_001323CHEMBL1606388ACon0_000916ACon1_001114DTXSID60331069HMS2269B15
Molecular Weight
620.250
Molecular Weight
620.6 g/mol
Molecular Formula
C31H40O13
Molecular Formula
C31H40O13
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.966
Quantitative Estimate Of Drug Likeness（Qed）
0.159