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
- 36017
- Core Entity Id
- 43224
- Source Entity Count
- 1
- Preferred Name
- Turpinionoside c
- Name En
- Pubchem Id
- 101165166
- Smiles Canonical
- CC1C(CCC(C1CCC(C)O)(C)CO)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C19H36O8
- Molecular Weight
- 392.4890
- Inchikey
- FJDMZCATSFTJNM-UYQFIUQTSA-N
- Inchi
- InChI=1S/C19H36O8/c1-10(22)4-5-12-11(2)13(6-7-19(12,3)9-21)26-18-17(25)16(24)15(23)14(8-20)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-,16+,17-,18-,19-/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H](CC[C@]([C@H]1CC[C@@H](C)O)(C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.6228
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Turpinionoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Turpinionoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
turpinionoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047382
Npass
NPC80915
Tcmid
22111
Pub Chem
101165166
Tcmbank
TCMBANKIN039626
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H36O8/c1-10(22)4-5-12-11(2)13(6-7-19(12,3)9-21)26-18-17(25)16(24)15(23)14(8-20)27-18/h10-18,20-25H,4-9H2,1-3H3/t10-,11+,12+,13-,14-,15-,16+,17-,18-,19-/m1/s1
Mol Wt
392.4890000000001
Smiles
CC1C(CCC(C1CCC(C)O)(C)CO)OC2C(C(C(C(O2)CO)O)O)O
Mol Log P
-0.6227999999999989
In Ch Ikey
FJDMZCATSFTJNM-UYQFIUQTSA-N
Mol2 Path
/TCM_database/2007_3d_all/22127.mol2
Reference
4188
Num Hdonors
6
Drug Likeness
0.337
Num Hacceptors
8
Isomeric Smiles
C[C@@H]1[C@@H](CC[C@]([C@H]1CC[C@@H](C)O)(C)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Canonical Smiles
CC1C(CCC(C1CCC(C)O)(C)CO)OC2C(C(C(C(O2)CO)O)O)O
Molecular Weight
392.5 g/mol
Molecular Formula
C19H36O8
Molecular Formula
C19H36O8
Num Rotatable Bonds
7