Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9686
- Core Entity Id
- 13933
- Source Entity Count
- 1
- Preferred Name
- Adian-5-ene ozonide
- Name En
- Pubchem Id
- 14544123
- Smiles Canonical
- CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC5OC6(C4CCCC6(C)C)OO5)C)C)C)C
- Molecular Formula
- C30H50O3
- Molecular Weight
- 458.7270
- Inchikey
- XZFPIRANKNFFCD-KRRPYQPGSA-N
- Inchi
- InChI=1S/C30H50O3/c1-19(2)20-11-12-21-26(20,5)14-16-29(8)23-18-24-31-30(33-32-24)22(10-9-13-25(30,3)4)27(23,6)15-17-28(21,29)7/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24?,26-,27+,28+,29-,30+/m1/s1
- Isomeric Smiles
- CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC5O[C@@]6([C@H]4CCCC6(C)C)OO5)C)C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 8.1284
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Adian-5-ene ozonide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Adian-5-ene ozonide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Adian-5-ene ozonide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
单盖铁线蕨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAN GAI TIE XIAN JUE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Monochlamys Maidenhair
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
单盖铁线蕨DAN GAI TIE XIAN JUEMonochlamys Maidenhair
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014715
Tcmid
630
Pub Chem
14544123
Tcmbank
TCMBANKIN046696
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H50O3/c1-19(2)20-11-12-21-26(20,5)14-16-29(8)23-18-24-31-30(33-32-24)22(10-9-13-25(30,3)4)27(23,6)15-17-28(21,29)7/h19-24H,9-18H2,1-8H3/t20-,21-,22+,23+,24?,26-,27+,28+,29-,30+/m1/s1
Mol Wt
458.7270000000003
Mol Log P
8.128400000000008
In Ch Ikey
XZFPIRANKNFFCD-KRRPYQPGSA-N
Tcm Name
单盖铁线蕨
Tcm Name2
DAN GAI TIE XIAN JUE
Mol2 Path
/TCM_database/2007_3d_all/00630.mol2
Reference
660, 1521
Num Hdonors
0
Tcm Name En
Monochlamys Maidenhair
Drug Likeness
0.371
Num Hacceptors
3
Isomeric Smiles
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC5O[C@@]6([C@H]4CCCC6(C)C)OO5)C)C)C)C
Canonical Smiles
CC(C)C1CCC2C1(CCC3(C2(CCC4(C3CC5OC6(C4CCCC6(C)C)OO5)C)C)C)C
Molecular Weight
458.7 g/mol
Molecular Formula
C30H50O3
Num Rotatable Bonds
1