ITCMDBv1
IngredientID 15078

Condurangoglycoside co

C59H90O22

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15078
Core Entity Id
19924
Source Entity Count
1
Preferred Name
Condurangoglycoside co
Name En
Pubchem Id
122410445
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])([C@](C([H])([H])[H ])(O[H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@@]([H ])(OC([H])([H])[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(C([H])([H ])[H])O8)[C@@]([H])(C([H])([H])[H])O7)[C@@]([H])(C([H])([H])[H])O6
Molecular Formula
C59H90O22
Molecular Weight
1151.3470
Inchikey
AMYRWDWBZMZAQW-OYHBTPRPSA-N
Inchi
InChI=1S/C59H90O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(54(58(36,59)7)75-32(5)62)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,28-31,34-40,42-56,60-61,64-68H,17-18,20-27H2,1-10H3/b19-16+/t28?,29-,30-,31-,34?,35+,36-,37?,38+,39-,40-,42+,43+,44?,45-,46+,47-,48-,49-,50-,51+,52?,53+,54-,55+,56+,57+,58+,59+/m1/s1
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
Cas Id
Ob Score
Mol Logp
2.6789
Num H Donors
7
Num H Acceptors
22
Num Rotatable Bonds
17
Drug Likeness
0.0670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Condurangoglycoside Co
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Condurangoglycoside co
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Condurangoglycoside co
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
南美牛奶菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NAN MEI NIU NAI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Condurango
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

南美牛奶菜NAN MEI NIU NAI CAICondurango

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021337
Tcmid
30804
Pub Chem
122410445
Tcmbank
TCMBANKIN030133
Itcmdb Generated
ITX-INGREDIENT-5C90B7999FFD

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C59H90O22/c1-28(61)36-21-23-59(68)37-18-17-34-24-35(20-22-57(34,6)44(37)52(54(58(36,59)7)75-32(5)62)78-41(63)19-16-33-14-12-11-13-15-33)76-42-25-38(69-8)49(29(2)72-42)79-43-26-39(70-9)50(30(3)73-43)80-56-48(67)53(71-10)51(31(4)74-56)81-55-47(66)46(65)45(64)40(27-60)77-55/h11-16,19,28-31,34-40,42-56,60-61,64-68H,17-18,20-27H2,1-10H3/b19-16+/t28?,29-,30-,31-,34?,35+,36-,37?,38+,39-,40-,42+,43+,44?,45-,46+,47-,48-,49-,50-,51+,52?,53+,54-,55+,56+,57+,58+,59+/m1/s1
Mol Wt
1151.347
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c([H])c([H])c2[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@](C([H])([H])[H])([C@@]([H])([C@](C([H])([H])[H ])(O[H])[H])C([H])([H])C3([H])[H])[C@]34O[H])[C@@]4([H])C([H])([H])C5([H])[H])[C@]5([H])C([H])([H])[C@@]1([H])O[C@@]6([H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@@]7([H])C([H])([H])[C@@]([H ])(OC([H])([H])[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O9)[C@@]([H])(C([H])([H ])[H])O8)[C@@]([H])(C([H])([H])[H])O7)[C@@]([H])(C([H])([H])[H])O6
Mol Log P
2.678900000000011
In Ch Ikey
AMYRWDWBZMZAQW-OYHBTPRPSA-N
Tcm Name
南美牛奶菜
Tcm Name2
NAN MEI NIU NAI CAI
Mol2 Path
/TCM_database/2003_3d_all/1584.mol2
Reference
661
Num Hdonors
7
Tcm Name En
Condurango
Drug Likeness
0.067
Num Hacceptors
22
Isomeric Smiles
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C([C@H]([C@]5([C@@]4(CC[C@@H]5C(C)O)O)C)OC(=O)C)OC(=O)/C=C/C6=CC=CC=C6)C)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O[C@H]8[C@@H]([C@@H]([C@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC)O)OC
Canonical Smiles
CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(C5(C4(CCC5C(C)O)O)C)OC(=O)C)OC(=O)C=CC6=CC=CC=C6)C)OC)OC7CC(C(C(O7)C)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC)O)OC
Molecular Formula
C59H90O22
Molecular Formula
C59H90O22
Num Rotatable Bonds
17