ITCMDBv1
IngredientID 35664

Tricornine

C27H43NO8

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35664
Core Entity Id
42830
Source Entity Count
1
Preferred Name
Tricornine
Name En
Pubchem Id
441763
Smiles Canonical
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C
Molecular Formula
C27H43NO8
Molecular Weight
509.6400
Inchikey
STJQAAPRZLERIZ-VEUWJJFUSA-N
Inchi
InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C
Cas Id
26871-60-3
Ob Score
10.0770
Mol Logp
0.8418
Num H Donors
2
Num H Acceptors
9
Num Rotatable Bonds
7
Drug Likeness
0.4830
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tricornine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tricornine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tricornine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tricornine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tricornine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
26871-60-3
Role
alias
Source
HERB_v2
Preferred
No
Name
26871-60-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08715
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08715
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9696
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9696
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50282718
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50282718
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331624
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331624
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108471
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108471
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
tricornine
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methyl acetic acid26871-60-3C08715CHEBI:9696DTXCID50282718DTXSID00331624Q27108471[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl acetic acid[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Cas
26871-60-3
Herb
HBIN046975
Npass
NPC81063
Tcmid
21577
Tcmsp
MOL008507
Sym Map
SMIT09789
Pub Chem
441763
Tcmbank
TCMBANKIN023798
Etcm Ingredient
Tricornine
Itcmdb Generated
ITX-INGREDIENT-11440C3AB8D5

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C27H43NO8/c1-7-28-12-24(13-36-14(2)29)9-8-18(33-4)26-16-10-15-17(32-3)11-25(30,19(16)20(15)34-5)27(31,23(26)28)22(35-6)21(24)26/h15-23,30-31H,7-13H2,1-6H3/t15-,16-,17+,18+,19-,20+,21-,22+,23?,24+,25-,26+,27-/m1/s1
Mol Wt
509.6400000000003
Cas Id
26871-60-3
Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C
Mol Log P
0.841800000000002
Version
v1,v2
In Ch Ikey
STJQAAPRZLERIZ-VEUWJJFUSA-N
Ob Score
10.076970810.07697110.077
Suppress
0
Num Hdonors
2
Drug Likeness
0.483
Num Hacceptors
9
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C
Molecule Weight
509.71
Canonical Smiles
CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C
Herb Alias Names
26871-60-3DTXSID00331624C08715[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl acetate((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methyl acetic acid[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-Ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methyl acetic acidCHEBI:9696DTXCID50282718Q27108471
Molecular Weight
509.300
Molecular Weight
509.63
Molecular Formula
C27H43NO8
Molecular Formula
C27H43NO8
Molecular Formula
C27H43NO8
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.929
Quantitative Estimate Of Drug Likeness（Qed）
0.483