Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10353
- Core Entity Id
- 14669
- Source Entity Count
- 1
- Preferred Name
- Alpha-guttiferin
- Name En
- Pubchem Id
- 157010060
- Smiles Canonical
- C1(C([H])([H])[H])=C(C([H])([H])[H])c2c(c(C(=O)C(\C(=C(/C([H])([H])C([H])([H])[H])\O[H])\[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C3[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H ])[H])c2O[H])OC1=O
- Molecular Formula
- C27H34O6
- Molecular Weight
- 454.5630
- Inchikey
- DMYAAHDGSITLHJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3
- Isomeric Smiles
- CC1CCC=C(C1C(C)O)C(=O)C2=C3C(=C(C(=C2O)CC=C(C)C)OC)C(=C(C(=O)O3)C)C
- Cas Id
- Ob Score
- 4.4258
- Mol Logp
- 5.1687
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-Guttiferin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Alpha-guttiferin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alpha-guttiferin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alpha-Guttiferin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Guttiferin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
藤黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TENG HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gamboge Tree Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
alpha-guttiferin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
藤黄TENG HUANGGamboge Tree Resin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015536
Tcmid
25613
Tcmsp
MOL005392
Sym Map
SMIT07162SMIT18911
Pub Chem
157010060
Tcmbank
TCMBANKIN048691
Etcm Ingredient
alpha-Guttiferin
Itcmdb Generated
ITX-INGREDIENT-6CC77433D1A9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H34O6/c1-13(2)11-12-19-24(30)22(23(29)18-10-8-9-14(3)20(18)17(6)28)26-21(25(19)32-7)15(4)16(5)27(31)33-26/h10-11,14,17,20,28,30H,8-9,12H2,1-7H3
Mol Wt
454.5630000000003
Smiles
C1(C([H])([H])[H])=C(C([H])([H])[H])c2c(c(C(=O)C(\C(=C(/C([H])([H])C([H])([H])[H])\O[H])\[C@@]([H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C3[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H
])[H])c2O[H])OC1=O
Mol Log P
5.168740000000007
Version
v1,v2
In Ch Ikey
DMYAAHDGSITLHJ-UHFFFAOYSA-N
Ob Score
4.4258024.4258021974.426
Suppress
1
Tcm Name
藤黄
Tcm Name2
TENG HUANG
Mol2 Path
/TCM_database/2003_3d_all/3601.mol2
Reference
6
Num Hdonors
2
Tcm Name En
Gamboge Tree Resin
Drug Likeness
0.355
Num Hacceptors
6
Isomeric Smiles
CC1CCC=C(C1C(C)O)C(=O)C2=C3C(=C(C(=C2O)CC=C(C)C)OC)C(=C(C(=O)O3)C)C
Molecule Weight
452.59
Canonical Smiles
CC1CCC=C(C1C(C)O)C(=O)C2=C3C(=C(C(=C2O)CC=C(C)C)OC)C(=C(C(=O)O3)C)C
Molecular Weight
452.220
Molecular Weight
452.59
Molecular Formula
C27H32O6
Molecular Formula
C27H32O6
Molecular Formula
C27H34O6
Num Rotatable Bonds
6
Link Ingredient Id
7162.0
Fda Maximum Daily Dose (Fdamdd)
0.491
Quantitative Estimate Of Drug Likeness（Qed）
0.335