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
- 423
- Core Entity Id
- 3664
- Source Entity Count
- 1
- Preferred Name
- 2,3-dehydroneomajucin
- Name En
- Pubchem Id
- 21672429
- Smiles Canonical
- CC1C=CC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- GOIWXPYLOXGTTQ-RECNRBRUSA-N
- Inchi
- InChI=1S/C15H18O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h3-4,7-9,16,19-20H,5-6H2,1-2H3/t7-,8+,9+,12+,13+,14+,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1C=C[C@]2([C@@]13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.1060
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dehydroneomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Dehydroneomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dehydroneomajucin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dehydroneomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
假地枫皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA DI FENG PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Jiadifengpi Anisetree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假地枫皮JIA DI FENG PIJiadifengpi Anisetree
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003957
Tcmid
4952
Pub Chem
21672429
Tcmbank
TCMBANKIN038910
Etcm Ingredient
2,3-Dehydroneomajucin
Itcmdb Generated
ITX-INGREDIENT-0C6C93B7A6EF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H18O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h3-4,7-9,16,19-20H,5-6H2,1-2H3/t7-,8+,9+,12+,13+,14+,15-/m1/s1
Mol Wt
310.302
Mol Log P
-1.106
In Ch Ikey
GOIWXPYLOXGTTQ-RECNRBRUSA-N
Tcm Name
假地枫皮
Tcm Name2
JIA DI FENG PI
Mol2 Path
/TCM_database/2007_3d_all/04953.mol2
Reference
4621
Num Hdonors
3
Tcm Name En
Jiadifengpi Anisetree
Drug Likeness
0.384
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C=C[C@]2([C@@]13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
Canonical Smiles
CC1C=CC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Molecular Weight
310.110
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.461
Quantitative Estimate Of Drug Likeness（Qed）
0.384