Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33756
- Core Entity Id
- 40717
- Source Entity Count
- 1
- Preferred Name
- Spirasine xi
- Name En
- Pubchem Id
- 128084
- Smiles Canonical
- CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7
- Molecular Formula
- C20H27NO
- Molecular Weight
- 297.4420
- Inchikey
- OFFBWNPYRULKDB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H27NO/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/h11-17,22H,1,3-9H2,2H3
- Isomeric Smiles
- CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7
- Cas Id
- Ob Score
- Mol Logp
- 2.8224
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Spirasine xi
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirasine xi
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
spirasine xi
Role
preferred
Source
TCMBank
Preferred
Yes
Name
102358-20-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
102358-20-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10907399
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10907399
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hetisan-13-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hetisan-13-ol
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
102358-20-35-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-olDTXSID10907399Hetisan-13-ol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044561
Tcmid
20183
Pub Chem
128084
Tcmbank
TCMBANKIN035057
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H27NO/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/h11-17,22H,1,3-9H2,2H3
Mol Wt
297.4420000000001
Smiles
CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7
Mol Log P
2.822400000000001
In Ch Ikey
OFFBWNPYRULKDB-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.695
Num Hacceptors
2
Isomeric Smiles
CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7
Canonical Smiles
CC12CCCC34C1C5CC67C3CC(C(C6C4N5C2)O)C(=C)C7
Herb Alias Names
Hetisan-13-ol102358-20-35-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-olDTXSID10907399
Molecular Weight
297.4 g/mol
Molecular Formula
C20H27NO
Molecular Formula
C20H27NO
Num Rotatable Bonds
0