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
- 38002
- Core Entity Id
- 61024
- Source Entity Count
- 1
- Preferred Name
- 1,2-dehydroneomajucin
- Name En
- Pubchem Id
- 11141421
- Smiles Canonical
- CC1=CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
- Molecular Formula
- C15H18O7
- Molecular Weight
- 310.3020
- Inchikey
- XPACPYUBNPRNDG-NIOBCZAXSA-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/h3,8-9,16,19-20H,4-6H2,1-2H3/t8-,9+,12+,13+,14+,15-/m1/s1
- Isomeric Smiles
- CC1=CC[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
- -0.9619
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,2-Dehydroneomajucin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,2-Dehydroneomajucin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dehydroneomajucin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-dehydroneomajucin
Role
preferred
Source
itcmdb_public
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
Name
(1S,5R,6S,10R,11R,14R)-5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-2-ene-9,13-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5R,6S,10R,11R,14R)-5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-2-ene-9,13-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
427887-10-3
Role
alias
Source
HERB_v2
Preferred
No
Name
427887-10-3
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假地枫皮JIA DI FENG PIJiadifengpi Anisetree(1S,5R,6S,10R,11R,14R)-5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-2-ene-9,13-dione427887-10-3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000778
Tcmid
4951
Pub Chem
11141421
Tcmbank
TCMBANKIN050168
Etcm Ingredient
1,2-Dehydroneomajucin
Itcmdb Generated
ITX-INGREDIENT-D602F58BA3FA
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/h3,8-9,16,19-20H,4-6H2,1-2H3/t8-,9+,12+,13+,14+,15-/m1/s1
Mol Wt
310.302
Mol Log P
-0.9619000000000002
In Ch Ikey
XPACPYUBNPRNDG-NIOBCZAXSA-N
Tcm Name
假地枫皮
Tcm Name2
JIA DI FENG PI
Mol2 Path
/TCM_database/2007_3d_all/04952.mol2
Reference
4621
Num Hdonors
3
Tcm Name En
Jiadifengpi Anisetree
Drug Likeness
0.39
Num Hacceptors
7
Isomeric Smiles
CC1=CC[C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O
Canonical Smiles
CC1=CCC2(C13CC(C4(C2(COC4=O)C)O)OC(=O)C3O)O
Herb Alias Names
(1S,5R,6S,10R,11R,14R)-5,10,14-Trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadec-2-ene-9,13-dione(1S,5R,6S,10R,11R,14R)-5,10,14-trihydroxy-2,6-dimethyl-8,12-dioxatetracyclo(9.3.1.01,5.06,10)pentadec-2-ene-9,13-dione427887-10-3
Molecular Weight
310.110
Molecular Weight
310.3 g/mol
Molecular Formula
C15H18O7
Molecular Formula
C15H18O7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.806
Quantitative Estimate Of Drug Likeness（Qed）
0.390