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
- 15422
- Core Entity Id
- 20309
- Source Entity Count
- 1
- Preferred Name
- Crotalaburnine
- Name En
- Pubchem Id
- 5281720
- Smiles Canonical
- CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
- Molecular Formula
- C18H25NO6
- Molecular Weight
- 351.3990
- Inchikey
- NPYPUYCITBTPSF-TZCAYXSXSA-N
- Inchi
- InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1
- Isomeric Smiles
- C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.1636
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Crotalaburnine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Crotalaburnine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
crotalaburnine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Anacrotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5096-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
5096-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Anacrotine
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1090468
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1090468
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 114571
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-114571
Role
alias
Source
itcmdb_public
Preferred
No
Name
Senecionan-11,16-dione, 6,12-dihydroxy-, (6-beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Senecionan-11,16-dione, 6,12-dihydroxy-, (6-beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
WS4XLD79SV
Role
alias
Source
HERB_v2
Preferred
No
Name
WS4XLD79SV
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-Anacrotine(1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione5096-49-1AnacrotineBRN 1090468NSC 114571NSC-114571Senecionan-11,16-dione, 6,12-dihydroxy-, (6-beta)-WS4XLD79SV
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021738
Tcmid
4265
Tcm Id
1982122225222265438
Pub Chem
5281720
Tcmbank
TCMBANKIN008144
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H25NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-5-6-19-8-13(20)15(14(12)19)25-16(11)21/h4-5,10,13-15,20,23H,6-9H2,1-3H3/b11-4-/t10-,13-,14-,15-,18-/m1/s1
Mol Wt
351.3990000000001
Smiles
CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
Mol Log P
0.1636000000000003
In Ch Ikey
NPYPUYCITBTPSF-TZCAYXSXSA-N
Num Hdonors
2
Drug Likeness
0.365
Num Hacceptors
7
Isomeric Smiles
C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H]([C@@H](C3)O)OC1=O)(C)O)C
Canonical Smiles
CC=C1CC(C(C(=O)OCC2=CCN3C2C(C(C3)O)OC1=O)(C)O)C
Herb Alias Names
Anacrotine5096-49-1WS4XLD79SVNSC 114571BRN 1090468(1S,4Z,6R,7R,16R,17R)-4-ethylidene-7,16-dihydroxy-6,7-dimethyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dioneSenecionan-11,16-dione, 6,12-dihydroxy-, (6-beta)-NSC-114571(+)-Anacrotine
Molecular Weight
351.4 g/mol
Molecular Formula
C18H25NO6
Molecular Formula
C18H25NO6
Num Rotatable Bonds
0