Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32650
- Core Entity Id
- 39482
- Source Entity Count
- 1
- Preferred Name
- Sarracine
- Name En
- Pubchem Id
- 5281746
- Smiles Canonical
- CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
- Molecular Formula
- C18H27NO5
- Molecular Weight
- 337.4160
- Inchikey
- YMUQRQKYYOWGPN-SLEGRLQASA-N
- Inchi
- InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO
- Cas Id
- Ob Score
- Mol Logp
- 1.4404
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sarracine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sarracine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sarracine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
sarracine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2492-09-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2492-09-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Angelyl-9-sarracinylplatynecine
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Angelyl-9-sarracinylplatynecine
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18H27NO5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C18H27NO5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9037
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9037
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201019749
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201019749
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21065392
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21065392
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acid2492-09-37-Angelyl-9-sarracinylplatynecineC18H27NO5CHEBI:9037DTXSID201019749SCHEMBL21065392[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043193
Tcmid
19373
Tcm Id
122623862
Pub Chem
5281746
Tcmbank
TCMBANKIN010991
Etcm Ingredient
Sarracine
Itcmdb Generated
ITX-INGREDIENT-31993ED85A97
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H27NO5/c1-4-12(3)17(21)24-15-7-9-19-8-6-14(16(15)19)11-23-18(22)13(5-2)10-20/h4-5,14-16,20H,6-11H2,1-3H3/b12-4-,13-5-/t14-,15-,16-/m1/s1
Mol Wt
337.4160000000001
Smiles
CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
Mol Log P
1.4404
In Ch Ikey
YMUQRQKYYOWGPN-SLEGRLQASA-N
Num Hdonors
1
Drug Likeness
0.584
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO
Canonical Smiles
CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO
Herb Alias Names
2492-09-3[(1S,7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (Z)-2-(hydroxymethyl)but-2-enoate7-Angelyl-9-sarracinylplatynecine2-(hydroxymethyl)-hexahydro-7-((2-methyl-1-oxo-2-butenyl)oxy)-1H-pyrrolizin-1-yl-2-butenoic acidDTXSID201019749((1S,7R,8R)-7-((Z)-2-methylbut-2-enoyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (Z)-2-(hydroxymethyl)but-2-enoateCHEBI:9037SCHEMBL21065392C18H27NO5
Molecular Weight
337.190
Molecular Weight
337.4 g/mol
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Molecular Formula
C18H27NO5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.472
Quantitative Estimate Of Drug Likeness（Qed）
0.584