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
- 5125
- Core Entity Id
- 8886
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-6-deoxyneoanisatin
- Name En
- Pubchem Id
- 102408600
- Smiles Canonical
- CC1C2CC3(C(C(=O)CC3(C14COC4=O)O)C)C(C(=O)O2)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- PKSKJUUWVGTFQJ-IUDLMFHDSA-N
- Inchi
- InChI=1S/C15H18O7/c1-6-8(16)3-15(20)13(6)4-9(22-11(18)10(13)17)7(2)14(15)5-21-12(14)19/h6-7,9-10,17,20H,3-5H2,1-2H3/t6-,7-,9-,10+,13+,14?,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2C[C@]3([C@@H](C(=O)C[C@@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8179
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-6-deoxyneoanisatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxo-6-deoxyneoanisatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-6-deoxyneoanisatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
云南八角
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUN NAN BA JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
云南八角YUN NAN BA JIAOYunnan Anisetree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009409
Tcmid
16300
Pub Chem
102408600
Tcmbank
TCMBANKIN029871TCMBANKIN060374
Itcmdb Generated
ITX-INGREDIENT-AE3F23420B52
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O7/c1-6-8(16)3-15(20)13(6)4-9(22-11(18)10(13)17)7(2)14(15)5-21-12(14)19/h6-7,9-10,17,20H,3-5H2,1-2H3/t6-,7-,9-,10+,13+,14?,15-/m1/s1
Mol Wt
310.302
Smiles
CC1C2CC3(C(C(=O)CC3(C14COC4=O)O)C)C(C(=O)O2)O
Mol Log P
-0.8179000000000003
In Ch Ikey
PKSKJUUWVGTFQJ-IUDLMFHDSA-N
Tcm Name
云南八角
Tcm Name2
YUN NAN BA JIAO
Mol2 Path
/TCM_database/2007_3d_all/16311.mol2
Reference
649
Num Hdonors
2
Tcm Name En
Yunnan Anisetree
Drug Likeness
0.563
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1[C@H]2C[C@]3([C@@H](C(=O)C[C@@]3(C14COC4=O)O)C)[C@H](C(=O)O2)O
Canonical Smiles
CC1C2CC3(C(C(=O)CC3(C14COC4=O)O)C)C(C(=O)O2)O
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
0