Relationship Network
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21353
- Core Entity Id
- 26922
- Source Entity Count
- 1
- Preferred Name
- Heteratisine
- Name En
- Pubchem Id
- 101286237
- Smiles Canonical
- CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C
- Molecular Formula
- C22H33NO5
- Molecular Weight
- 391.5080
- Inchikey
- YPSAOPXJHSESSR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3
- Isomeric Smiles
- CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 1.1853
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Heteratisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Heteratisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Heteratisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Heteratisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
heteratisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3328-84-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3328-84-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
3328-84-5
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2003454
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2003454
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteratisan-14-one,8-dihydroxy-1-methoxy-4-methyl-, (1.alpha.,6.beta.)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heteratisan-14-one,8-dihydroxy-1-methoxy-4-methyl-, (1.alpha.,6.beta.)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heteratisine
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-295654
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC295654
Role
alias
Source
TCMBank
Preferred
No
Name
NSC295654
Role
alias
Source
HERB_v2
Preferred
No
Name
STOCK1N-52531
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-one3328-84-5CHEMBL2003454Heteratisan-14-one,8-dihydroxy-1-methoxy-4-methyl-, (1.alpha.,6.beta.)-NSC-295654NSC295654STOCK1N-52531
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029204
Tcmid
9458
Sym Map
SMIT15740
Tcm Id
3765
Pub Chem
10128623711870105912310434139292165250843494316714417357352778265170
Tcmbank
TCMBANKIN026685
Etcm Ingredient
Heteratisine
Itcmdb Generated
ITX-INGREDIENT-2203D080230A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H33NO5/c1-4-23-10-20(2)7-6-13(27-3)22-12-9-11-5-8-21(26,14(12)19(25)28-11)15(18(22)23)16(24)17(20)22/h11-18,24,26H,4-10H2,1-3H3
Mol Wt
391.5080000000002
Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C
Mol Log P
1.1853
Version
v1,v2
In Ch Ikey
YPSAOPXJHSESSR-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.689
Num Hacceptors
6
Isomeric Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)C5(CCC6CC4C5C(=O)O6)O)O)OC)C
Herb Alias Names
3328-84-512-Ethyl-9,19-dihydroxy-17-methoxy-14-methyl-5-oxa-12-azahexacyclo[8.7.2.12,6.01,11.03,9.014,18]icosan-4-oneNSC295654CHEMBL2003454NSC-295654Heteratisan-14-one,8-dihydroxy-1-methoxy-4-methyl-, (1.alpha.,6.beta.)-
Molecular Weight
391.240
Molecular Weight
391.5 g/mol
Molecule Formula
C22H33NO5
Molecular Formula
C22H33NO5
Molecular Formula
C22H33NO5
Molecular Formula
C22H33NO5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.689