Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8814
- Core Entity Id
- 12965
- Source Entity Count
- 1
- Preferred Name
- 8-chlorogoniodiol
- Name En
- Pubchem Id
- 10988787
- Smiles Canonical
- C1C=CC(=O)OC1C(C(C2=CC=CC=C2)Cl)O
- Molecular Formula
- C13H13ClO3
- Molecular Weight
- 252.6970
- Inchikey
- MSNHEIXAOKHXKK-RTXFEEFZSA-N
- Inchi
- InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13+/m1/s1
- Isomeric Smiles
- C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O
- Cas Id
- Ob Score
- Mol Logp
- 2.1991
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-Chlorogoniodiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Chlorogoniodiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8-chlorogoniodiol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8-chlorogoniodiol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
台湾哥纳香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN GE NA XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Goniothalamus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R)-2-((1S,2R)-2-chloro-1-hydroxy-2-phenylethyl)-2,3-dihydropyran-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-2-[(1S,2R)-2-Chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
525589-83-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
525589-83-7
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18993175
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18993175
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾哥纳香TAI WAN GE NA XIANGTaiwan Goniothalamus(2R)-2-((1S,2R)-2-chloro-1-hydroxy-2-phenylethyl)-2,3-dihydropyran-6-one(2R)-2-[(1S,2R)-2-Chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one525589-83-7SCHEMBL18993175
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013688
Npass
NPC181296
Tcmid
3555
Pub Chem
10988787
Tcmbank
TCMBANKIN046259
Etcm Ingredient
8-Chlorogoniodiol
Itcmdb Generated
ITX-INGREDIENT-324EC68CD23D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13+/m1/s1
Mol Wt
252.697
Mol Log P
2.1991
In Ch Ikey
MSNHEIXAOKHXKK-RTXFEEFZSA-N
Tcm Name
台湾哥纳香
Tcm Name2
TAI WAN GE NA XIANG
Mol2 Path
/TCM_database/2007_3d_all/03555.mol2
Reference
4686, 5056
Num Hdonors
1
Tcm Name En
Taiwan Goniothalamus
Drug Likeness
0.663
Num Hacceptors
3
Isomeric Smiles
C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O
Canonical Smiles
C1C=CC(=O)OC1C(C(C2=CC=CC=C2)Cl)O
Herb Alias Names
(2R)-2-[(1S,2R)-2-Chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one(2R)-2-((1S,2R)-2-chloro-1-hydroxy-2-phenylethyl)-2,3-dihydropyran-6-oneSCHEMBL18993175525589-83-7
Molecular Weight
252.060
Molecular Weight
252.69 g/mol
Molecular Formula
C13H13ClO3
Molecular Formula
C13H13ClO3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.876
Quantitative Estimate Of Drug Likeness（Qed）
0.663