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: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21361
- Core Entity Id
- 26931
- Source Entity Count
- 1
- Preferred Name
- Heteroclitin f
- Name En
- Pubchem Id
- 15929158
- Smiles Canonical
- CC=C(C)C(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
- Molecular Formula
- C27H30O10
- Molecular Weight
- 514.5270
- Inchikey
- WZHLOZOCPVZWTE-XPAWFZQUSA-N
- Inchi
- InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21-,27?/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
- Cas Id
- 144049-67-2
- Ob Score
- 29.6790
- Mol Logp
- 3.1134
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heteroclitin F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteroclitin F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Heteroclitin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heteroclitin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
heteroclitin F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
异型南五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YI XING NAN WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Curious Kadsura
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CS-1050908
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-1050908
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12791
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12791
Role
alias
Source
itcmdb_public
Preferred
No
Name
heteroclitin f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
异型南五味子YI XING NAN WU WEI ZICurious KadsuraCS-1050908HY-N12791
Cross References
Trusted external identifiers retained for this final record.
Cas
144049-67-2
Herb
HBIN029214
Npass
NPC475953
Tcmid
9464
Tcmsp
MOL009206
Sym Map
SMIT10370
Pub Chem
15929158445759966474888
Tcmbank
TCMBANKIN043087
Etcm Ingredient
heteroclitin F
Itcmdb Generated
ITX-INGREDIENT-86F96AD7DD50
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9-/t14-,15-,21-,27?/m1/s1
Mol Wt
514.5270000000004
Cas Id
144049-67-2
Mol Log P
3.113400000000001
Version
v1,v2
In Ch Ikey
WZHLOZOCPVZWTE-XPAWFZQUSA-N
Ob Score
29.67929.6790529.67905031
Suppress
0
Tcm Name
异型南五味子
Tcm Name2
YI XING NAN WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/09465.mol2
Reference
2436, 4644
Num Hdonors
0
Tcm Name En
Curious Kadsura
Drug Likeness
0.251
Num Hacceptors
10
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H](C/C(=C/C(=O)OC)/C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
Molecule Weight
514.57
Canonical Smiles
CC=C(C)C(=O)OC1C(C(CC(=CC(=O)OC)C2(COC3=C2C1=CC4=C3OCO4)C(=O)C(=O)OC)C)C
Herb Alias Names
HY-N12791CS-1050908
Molecular Weight
514.180
Molecular Weight
514.52
Molecular Formula
C27H30O10
Molecular Formula
C27H30O10
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.246
Quantitative Estimate Of Drug Likeness（Qed）
0.251