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
- 8637
- Core Entity Id
- 12769
- Source Entity Count
- 1
- Preferred Name
- 8,10-diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
- Name En
- Pubchem Id
- 10407297
- Smiles Canonical
- CC1=CC(C2C1C3C(C(CC2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC
- Molecular Formula
- C20H26O7
- Molecular Weight
- 378.4210
- Inchikey
- SDFSRLRVBFJUAZ-KQLHYFLXSA-N
- Inchi
- InChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3/t13-,14-,15?,16+,17?,18+,20+/m0/s1
- Isomeric Smiles
- CC1=C[C@@H](C2C1[C@@H]3[C@@H]([C@H](C[C@@]2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.9487
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,10-Diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8,10-Diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,10-diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8,10-diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
北野菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI YE JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Boreal Wild Chrysanthemum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
北野菊BEI YE JUBoreal Wild Chrysanthemum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013505
Tcmid
5313
Pub Chem
10407297
Tcmbank
TCMBANKIN048886
Etcm Ingredient
8,10-Diacetoxy-2-methoxy-3,11(13)-guaiadiene-12,6-olide
Itcmdb Generated
ITX-INGREDIENT-14A83A8D8550
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O7/c1-9-7-13(24-6)17-15(9)18-16(10(2)19(23)26-18)14(25-11(3)21)8-20(17,5)27-12(4)22/h7,13-18H,2,8H2,1,3-6H3/t13-,14-,15?,16+,17?,18+,20+/m0/s1
Mol Wt
378.4210000000002
Mol Log P
1.9487
In Ch Ikey
SDFSRLRVBFJUAZ-KQLHYFLXSA-N
Tcm Name
北野菊
Tcm Name2
BEI YE JU
Mol2 Path
/TCM_database/2007_3d_all/05314.mol2
Reference
5455
Num Hdonors
0
Tcm Name En
Boreal Wild Chrysanthemum
Drug Likeness
0.321
Num Hacceptors
7
Isomeric Smiles
CC1=C[C@@H](C2C1[C@@H]3[C@@H]([C@H](C[C@@]2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC
Canonical Smiles
CC1=CC(C2C1C3C(C(CC2(C)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC
Molecular Weight
378.170
Molecular Formula
C20H26O7
Molecular Formula
C20H26O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.022
Quantitative Estimate Of Drug Likeness（Qed）
0.321