Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15077
- Core Entity Id
- 19923
- Source Entity Count
- 1
- Preferred Name
- Condurangoglycoside c0
- Name En
- Pubchem Id
- 23304980
- Smiles Canonical
- 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 Weight
- 1151.3470
- Inchikey
- AMYRWDWBZMZAQW-FVUSKQQCSA-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)CC[C@@H]4C3C([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 c0
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Condurangoglycoside c0
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
condurangoglycoside c0
Role
preferred
Source
TCMBank
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
HBIN021336
Tcmid
3965
Tcm Id
219665520
Pub Chem
23304980
Tcmbank
TCMBANKIN035456TCMBANKIN060281
Itcmdb Generated
ITX-INGREDIENT-62995A489DCB
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
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
Mol Log P
2.678900000000011
In Ch Ikey
AMYRWDWBZMZAQW-FVUSKQQCSA-N
Tcm Name
南美牛奶菜
Tcm Name2
NAN MEI NIU NAI CAI
Mol2 Path
/TCM_database/2007_3d_all/03965.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)CC[C@@H]4C3C([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 Weight
0
Molecular Formula
C59H90O22
Molecular Formula
C59H90O22
Num Rotatable Bonds
17