Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29537
- Core Entity Id
- 36013
- Source Entity Count
- 1
- Preferred Name
- Petasitenine
- Name En
- Pubchem Id
- 101298732
- Smiles Canonical
- CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
- Molecular Formula
- C19H27NO7
- Molecular Weight
- 381.4250
- Inchikey
- CZQLULNMKQAIQL-PFDMWMSASA-N
- Inchi
- InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2207
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Petasitenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Petasitenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Petasitenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
petasitenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
60102-37-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
60102-37-6
Role
alias
Source
HERB_v2
Preferred
No
Name
737TK4X375
Role
alias
Source
itcmdb_public
Preferred
No
Name
737TK4X375
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5781
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 5781
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fukinotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Fukinotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fukinotoxin (neutral)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fukinotoxin (neutral)
Role
alias
Source
HERB_v2
Preferred
No
Name
Petasitenine (neutral)
Role
alias
Source
HERB_v2
Preferred
No
Name
Petasitenine (neutral)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-737TK4X375
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-737TK4X375
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione60102-37-6737TK4X375CCRIS 5781FukinotoxinFukinotoxin (neutral)Petasitenine (neutral)Spiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-UNII-737TK4X375
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039351
Tcmid
17001
Pub Chem
1012987325281741
Tcmbank
TCMBANKIN012967
Etcm Ingredient
Petasitenine
Itcmdb Generated
ITX-INGREDIENT-E39FB4525715
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12-,14-,18-,19-/m1/s1
Mol Wt
381.4250000000001
Smiles
CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
Mol Log P
0.2207000000000011
In Ch Ikey
CZQLULNMKQAIQL-PFDMWMSASA-N
Num Hdonors
1
Drug Likeness
0.469
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
Canonical Smiles
CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
Herb Alias Names
Petasitenine (neutral)60102-37-6FukinotoxinFukinotoxin (neutral)CCRIS 5781737TK4X375(1R,3'R,4R,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trioneSpiro(2,9-dioxa-14-azabicyclo(9.5.1)heptadec-11-ene-4,2'-oxirane)-3,8,17-trione, 7-hydroxy-3',6,7,14-tetramethyl-, (1R-(1R*,4R*(R*),6R*,7R*))-UNII-737TK4X375
Molecular Weight
381.180
Molecular Weight
381.4 g/mol
Molecular Formula
C19H27NO7
Molecular Formula
C19H27NO7
Molecular Formula
C19H27NO7
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.619
Quantitative Estimate Of Drug Likeness（Qed）
0.476