Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23351
- Core Entity Id
- 29139
- Source Entity Count
- 1
- Preferred Name
- Junceellolide i
- Name En
- Pubchem Id
- 21777968
- Smiles Canonical
- CC1C(=O)OC2C1(C(C3C(CCC(C3(C(CCC(=C2)C)OC(=O)C)C)O)(C)O)OC(=O)C)O
- Molecular Formula
- C24H36O9
- Molecular Weight
- 468.5430
- Inchikey
- UOAWVEYDWZRBSY-STLKKOCNSA-N
- Inchi
- InChI=1S/C24H36O9/c1-12-7-8-17(31-14(3)25)23(6)16(27)9-10-22(5,29)19(23)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h11,13,16-20,27,29-30H,7-10H2,1-6H3/b12-11-/t13-,16-,17-,18-,19-,20-,22-,23+,24-/m0/s1
- Isomeric Smiles
- C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@H]([C@H]3[C@@](CC[C@@H]([C@@]3([C@H](CC/C(=C2)/C)OC(=O)C)C)O)(C)O)OC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4107
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Junceellolide I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Junceellolide i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Junceellolide i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
脆灯心柳珊瑚
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CUI DENG XIN LIU SHAN HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Junceella fragilis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
((1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo(11.4.0.03,7)heptadec-8-en-12-yl) acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
848415-37-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
848415-37-2
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-Acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
脆灯心柳珊瑚CUI DENG XIN LIU SHAN HUJunceella fragilis((1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo(11.4.0.03,7)heptadec-8-en-12-yl) acetate848415-37-2[(1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-Acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031638
Tcmid
11945
Pub Chem
21777968
Tcmbank
TCMBANKIN043959
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O9/c1-12-7-8-17(31-14(3)25)23(6)16(27)9-10-22(5,29)19(23)20(32-15(4)26)24(30)13(2)21(28)33-18(24)11-12/h11,13,16-20,27,29-30H,7-10H2,1-6H3/b12-11-/t13-,16-,17-,18-,19-,20-,22-,23+,24-/m0/s1
Mol Wt
468.5430000000002
Mol Log P
1.4107
In Ch Ikey
UOAWVEYDWZRBSY-STLKKOCNSA-N
Tcm Name
脆灯心柳珊瑚
Tcm Name2
CUI DENG XIN LIU SHAN HU
Mol2 Path
/TCM_database/2007_3d_all/11948.mol2
Reference
2554
Num Hdonors
3
Tcm Name En
Junceella fragilis
Drug Likeness
0.312
Num Hacceptors
9
Isomeric Smiles
C[C@H]1C(=O)O[C@@H]/2[C@@]1([C@H]([C@H]3[C@@](CC[C@@H]([C@@]3([C@H](CC/C(=C2)/C)OC(=O)C)C)O)(C)O)OC(=O)C)O
Canonical Smiles
CC1C(=O)OC2C1(C(C3C(CCC(C3(C(CCC(=C2)C)OC(=O)C)C)O)(C)O)OC(=O)C)O
Herb Alias Names
[(1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-Acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-12-yl] acetate((1S,2S,3S,4R,7S,8Z,12S,13R,14S,17S)-2-acetyloxy-3,14,17-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo(11.4.0.03,7)heptadec-8-en-12-yl) acetate848415-37-2
Molecular Weight
468.5 g/mol
Molecular Formula
C24H36O9
Num Rotatable Bonds
2