ITCMDBv1
IngredientID 35267

Tigonin

C56H92O27

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
35267
Core Entity Id
42385
Source Entity Count
1
Preferred Name
Tigonin
Name En
Pubchem Id
441897
Smiles Canonical
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Molecular Formula
C56H92O27
Molecular Weight
1197.3250
Inchikey
QERHBVOJJKVACB-NAURGQNWSA-N
Inchi
InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Cas Id
Ob Score
Mol Logp
-4.4461
Num H Donors
15
Num H Acceptors
27
Num Rotatable Bonds
14
Drug Likeness
0.0730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Tigonin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tigonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tigonin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tigonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tigonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1329-83-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1329-83-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08915
Role
alias
Source
HERB_v2
Preferred
No
Name
C08915
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9596
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9596
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 215-529-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 215-529-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27108443
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108443
Role
alias
Source
itcmdb_public
Preferred
No
Name
QERHBVOJJKVACB-NAURGQNWSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
QERHBVOJJKVACB-NAURGQNWSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
TIGONIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
TIGONIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZDI4CQ2J8T
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZDI4CQ2J8T
Role
alias
Source
HERB_v2
Preferred
No
Name
ZDI4CQ2J8T
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZDI4CQ2J8T
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1329-83-5C08915CHEBI:9596EINECS 215-529-4Q27108443QERHBVOJJKVACB-NAURGQNWSA-NTIGONIN [MI]UNII-ZDI4CQ2J8TZDI4CQ2J8T

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN046418
Npass
NPC79122
Tcmid
39103
Sym Map
SMIT27157
Pub Chem
441897
Tcmbank
TCMBANKIN026881
Itcmdb Generated
ITX-INGREDIENT-6B3ACAF61E7E

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C56H92O27/c1-21-7-12-56(73-19-21)22(2)34-29(83-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)74-50-43(70)40(67)45(33(18-60)78-50)79-53-48(47(38(65)32(17-59)77-53)81-49-41(68)35(62)28(61)20-72-49)82-52-44(71)46(37(64)31(16-58)76-52)80-51-42(69)39(66)36(63)30(15-57)75-51/h21-53,57-71H,5-20H2,1-4H3/t21-,22+,23+,24+,25-,26+,27+,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,38-,39+,40-,41-,42-,43-,44-,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55+,56-/m1/s1
Mol Wt
1197.325000000001
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Mol Log P
-4.446099999999992
Version
v2
In Ch Ikey
QERHBVOJJKVACB-NAURGQNWSA-N
Suppress
0
Num Hdonors
15
Drug Likeness
0.073
Num Hacceptors
27
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)C)C)OC1
Herb Alias Names
1329-83-5UNII-ZDI4CQ2J8TZDI4CQ2J8TEINECS 215-529-4TIGONIN [MI]C08915CHEBI:9596QERHBVOJJKVACB-NAURGQNWSA-NQ27108443
Molecular Weight
1197.3 g/mol
Molecular Formula
C56H92O27
Molecular Formula
C56H92O27
Num Rotatable Bonds
14