Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10484
- Core Entity Id
- 14814
- Source Entity Count
- 1
- Preferred Name
- (?)-alpha-tocospirone
- Name En
- Pubchem Id
- 118721519
- Smiles Canonical
- CC1=C(C(=O)C2(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(C1=O)(C)O)C
- Molecular Formula
- C29H50O4
- Molecular Weight
- 462.7150
- Inchikey
- XSELOQGXDYVVCH-CYDJTLQWSA-N
- Inchi
- InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1
- Isomeric Smiles
- CC1=C(C(=O)[C@@]2(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@](C1=O)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 6.9726
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(?)-alpha-tocospirone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(?)-alpha-tocospirone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BDBM50041412
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50041412
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3356398
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3356398
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BDBM50041412CHEMBL3356398
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015729
Tcmid
21400
Pub Chem
118721519
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(7)18-19-29(33-27)26(31)24(6)23(5)25(30)28(29,8)32/h20-22,32H,9-19H2,1-8H3/t21-,22-,27-,28+,29+/m1/s1
Mol Wt
462.7150000000003
Mol Log P
6.972600000000009
In Ch Ikey
XSELOQGXDYVVCH-CYDJTLQWSA-N
Num Hdonors
1
Drug Likeness
0.34
Num Hacceptors
4
Isomeric Smiles
CC1=C(C(=O)[C@@]2(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@](C1=O)(C)O)C
Canonical Smiles
CC1=C(C(=O)C2(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(C1=O)(C)O)C
Herb Alias Names
CHEMBL3356398BDBM50041412
Molecular Formula
C29H50O4
Num Rotatable Bonds
12