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
- 32783
- Core Entity Id
- 39632
- Source Entity Count
- 1
- Preferred Name
- Schizandrolic acid
- Name En
- Pubchem Id
- 102066685
- Smiles Canonical
- CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- CYHOTEDWAOHQLA-DZQGXPSPSA-N
- Inchi
- InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 7.2336
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Schizandrolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Schizandrolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Schizandrolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
华中五味子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA ZHONG WU WEI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Orange Magnoliavine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
55511-17-6
Role
alias
Source
HERB_v2
Preferred
No
Name
55511-17-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763091
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763091
Role
alias
Source
HERB_v2
Preferred
No
Name
Schisandrolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Schisandrolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
schizandrolicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
华中五味子HUA ZHONG WU WEI ZIOrange Magnoliavine55511-17-6AKOS040763091Schisandrolic acidschizandrolicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043365
Npass
NPC286263
Tcmid
194833240534203
Pub Chem
102066685
Tcmbank
TCMBANKIN039499TCMBANKIN059350
Itcmdb Generated
ITX-INGREDIENT-D4D75BA6F73E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/c1-19(8-7-9-20(2)25(32)33)21-12-14-28(6)23-11-10-22-26(3,4)24(31)13-15-29(22)18-30(23,29)17-16-27(21,28)5/h9,19,21-24,31H,7-8,10-18H2,1-6H3,(H,32,33)/b20-9-/t19-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
Mol Wt
456.7110000000003
Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Mol Log P
7.233600000000009
In Ch Ikey
CYHOTEDWAOHQLA-DZQGXPSPSA-N
Tcm Name
华中五味子
Tcm Name2
HUA ZHONG WU WEI ZI
Mol2 Path
/TCM_database/2007_3d_all/19498.mol2
Reference
2523
Num Hdonors
2
Tcm Name En
Orange Magnoliavine
Drug Likeness
0.429
Num Hacceptors
2
Isomeric Smiles
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Canonical Smiles
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Herb Alias Names
55511-17-6Schisandrolic acidAKOS040763091
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
5