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
- 33754
- Core Entity Id
- 40715
- Source Entity Count
- 1
- Preferred Name
- Spirasine iv
- Name En
- Pubchem Id
- 128089
- Smiles Canonical
- CC12CCCC34C1C5CC67C3CC(C(=C)C6)C(=O)C7C4N5C2
- Molecular Formula
- C20H25NO
- Molecular Weight
- 295.4260
- Inchikey
- AEQMMISNDMJYNF-YVYAJNEFSA-N
- Inchi
- InChI=1S/C20H25NO/c1-10-7-19-8-12-16-18(2)4-3-5-20(16)13(19)6-11(10)15(22)14(19)17(20)21(12)9-18/h11-14,16-17H,1,3-9H2,2H3/t11-,12-,13+,14+,16+,17?,18-,19?,20?/m0/s1
- Isomeric Smiles
- C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2
- Cas Id
- Ob Score
- Mol Logp
- 3.0306
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirasine iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spirasine iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
spirasine iv
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(5R,9S,11S,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,9S,11S,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-one
Role
alias
Source
HERB_v2
Preferred
No
Name
102386-48-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
102386-48-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30907452
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30907452
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Hetisan-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5R,9S,11S,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-one102386-48-1DTXSID30907452Hetisan-13-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044559
Tcmid
20181
Pub Chem
128089
Tcmbank
TCMBANKIN029370
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H25NO/c1-10-7-19-8-12-16-18(2)4-3-5-20(16)13(19)6-11(10)15(22)14(19)17(20)21(12)9-18/h11-14,16-17H,1,3-9H2,2H3/t11-,12-,13+,14+,16+,17?,18-,19?,20?/m0/s1
Mol Wt
295.426
Smiles
CC12CCCC34C1C5CC67C3CC(C(=C)C6)C(=O)C7C4N5C2
Mol Log P
3.030600000000002
In Ch Ikey
AEQMMISNDMJYNF-YVYAJNEFSA-N
Num Hdonors
0
Drug Likeness
0.64
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCCC34[C@@H]1[C@@H]5CC67[C@H]3C[C@@H](C(=C)C6)C(=O)[C@@H]7C4N5C2
Canonical Smiles
CC12CCCC34C1C5CC67C3CC(C(=C)C6)C(=O)C7C4N5C2
Herb Alias Names
Hetisan-13-one102386-48-1(5R,9S,11S,16S,17R,18R)-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-oneDTXSID30907452
Molecular Weight
295.4 g/mol
Molecular Formula
C20H25NO
Molecular Formula
C20H25NO
Num Rotatable Bonds
0