ITCMDBv1
IngredientID 13436

Calebassine

C40H48N4O2+2

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13436
Core Entity Id
18103
Source Entity Count
1
Preferred Name
Calebassine
Name En
Pubchem Id
6433496
Smiles Canonical
CC=C1C[N+]2(CCC34C2CC1C5C3(N(C6C5N7C8=CC=CC=C8C91C7(C6C2CC9[N+](CC1)(CC2=CC)C)O)C1=CC=CC=C41)O)C
Molecular Formula
C40H48N4O2+2
Molecular Weight
616.8500
Inchikey
HVWCEUHZKLPKRE-XIBKSJEISA-N
Inchi
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
Isomeric Smiles
C/C=C/1\C2C3C4(N(C5=CC=CC=C5C46C(C2)[N+](C1)(CC6)C)C7C3N8C9(C7C1/C(=C\C)/C[N+]2(C(C9(C3=CC=CC=C83)CC2)C1)C)O)O
Cas Id
Ob Score
Mol Logp
4.2738
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.3430
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Calebassine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calebassine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calebassine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calebassine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7257-29-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
7257-29-6
Role
alias
Source
HERB_v2
Preferred
No
Name
C-CALEBASSINE
Role
alias
Source
HERB_v2
Preferred
No
Name
C-CALEBASSINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Calebassin
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Calebassin
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Toxiferin II
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Toxiferin II
Role
alias
Source
itcmdb_public
Preferred
No
Name
C-Toxiferine II
Role
alias
Source
HERB_v2
Preferred
No
Name
C-Toxiferine II
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1171335
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1171335
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnotoxin I
Role
alias
Source
HERB_v2
Preferred
No
Name
Strychnotoxin I
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol7257-29-6C-CALEBASSINEC-CalebassinC-Toxiferin IIC-Toxiferine IISCHEMBL1171335Strychnotoxin I

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019367
Npass
NPC170598
Tcmid
2959
Sym Map
SMIT22788
Pub Chem
6433496
Tcmbank
TCMBANKIN012285
Itcmdb Generated
ITX-INGREDIENT-301B184DED66

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H48N4O2/c1-5-23-21-43(3)17-15-37-27-11-7-10-14-30(27)42-36-34-26-20-32-38(16-18-44(32,4)22-24(26)6-2)28-12-8-9-13-29(28)41(40(34,38)46)35(36)33(39(37,42)45)25(23)19-31(37)43/h5-14,25-26,31-36,45-46H,15-22H2,1-4H3/q+2/b23-5-,24-6-
Mol Wt
616.8500000000001
Smiles
CC=C1C[N+]2(CCC34C2CC1C5C3(N(C6C5N7C8=CC=CC=C8C91C7(C6C2CC9[N+](CC1)(CC2=CC)C)O)C1=CC=CC=C41)O)C
Mol Log P
4.273800000000005
Version
v2
In Ch Ikey
HVWCEUHZKLPKRE-XIBKSJEISA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.343
Num Hacceptors
4
Isomeric Smiles
C/C=C/1\C2C3C4(N(C5=CC=CC=C5C46C(C2)[N+](C1)(CC6)C)C7C3N8C9(C7C1/C(=C\C)/C[N+]2(C(C9(C3=CC=CC=C83)CC2)C1)C)O)O
Canonical Smiles
CC=C1C[N+]2(CCC34C2CC1C5C3(N(C6C5N7C8=CC=CC=C8C91C7(C6C2CC9[N+](CC1)(CC2=CC)C)O)C1=CC=CC=C41)O)C
Herb Alias Names
C-CALEBASSINE(28E,38E)-28,38-di(ethylidene)-14,30-dimethyl-8,24-diaza-14,30-diazoniadodecacyclo[25.5.2.211,14.11,26.110,17.02,7.09,25.013,17.018,23.030,33.08,35.024,36]octatriaconta-2,4,6,18,20,22-hexaene-35,36-diol7257-29-6Strychnotoxin IC-CalebassinC-Toxiferine IIC-Toxiferin IISCHEMBL1171335
Molecular Formula
C40H48N4O2+2
Molecular Formula
C40H48N4O2+2
Num Rotatable Bonds
0