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: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35777
- Core Entity Id
- 42955
- Source Entity Count
- 1
- Preferred Name
- Trilloside b
- Name En
- Pubchem Id
- 6326212
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
- Molecular Formula
- C45H72O18
- Molecular Weight
- 901.0530
- Inchikey
- GOQOGSISVGPQHY-HYJATFRYSA-N
- Inchi
- InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-36(54)34(52)32(50)28(16-47)59-41)37(55)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h5,19-20,22-42,46-55H,6-18H2,1-4H3/t19?,20?,22-,23?,24?,25?,26?,27+,28+,29+,30?,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45?/m0/s1
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[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)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- -0.8135
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trilloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trilloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trilloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trilloside b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047104
Npass
NPC66182
Tcmid
21860
Pub Chem
6326212
Tcmbank
TCMBANKIN007614
Etcm Ingredient
Trilloside B
Itcmdb Generated
ITX-INGREDIENT-A7CEB48C7A66
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C45H72O18/c1-19-7-12-45(56-18-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-42-39(62-41-36(54)34(52)32(50)28(16-47)59-41)37(55)38(29(17-48)60-42)61-40-35(53)33(51)31(49)27(15-46)58-40/h5,19-20,22-42,46-55H,6-18H2,1-4H3/t19?,20?,22-,23?,24?,25?,26?,27+,28+,29+,30?,31+,32+,33-,34-,35+,36+,37-,38+,39+,40-,41-,42+,43-,44-,45?/m0/s1
Mol Wt
901.0530000000007
Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Mol Log P
-0.8134999999999919
In Ch Ikey
GOQOGSISVGPQHY-HYJATFRYSA-N
Num Hdonors
10
Drug Likeness
0.127
Num Hacceptors
18
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4[C@@]3(CCC5C4CC=C6[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)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)OC1
Molecular Weight
900.470
Molecular Formula
C45H72O18
Molecular Formula
C45H72O18
Molecular Formula
C45H72O18
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.127