Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19441
- Core Entity Id
- 24791
- Source Entity Count
- 1
- Preferred Name
- Fritillebin b
- Name En
- Pubchem Id
- 101682667
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(C(CCC8(C6CCC5C7)C)OC(=O)C)(C)C)O)C
- Molecular Formula
- C44H68O7
- Molecular Weight
- 709.0210
- Inchikey
- XJHWACIVVQHWBH-PTDOAYIQSA-N
- Inchi
- InChI=1S/C44H68O7/c1-26(45)50-35-15-17-40(7)31(38(35,3)4)13-19-42-21-28(9-11-33(40)42)30(23-42)37(47)49-25-44(48)24-43-20-14-32-39(5,6)36(51-27(2)46)16-18-41(32,8)34(43)12-10-29(44)22-43/h28-36,48H,9-25H2,1-8H3/t28-,29-,30-,31-,32-,33+,34+,35-,36-,40-,41-,42+,43+,44+/m1/s1
- Isomeric Smiles
- CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CC[C@H](C8(C)C)OC(=O)C)C)O)C
- Cas Id
- 170663-48-6
- Ob Score
- Mol Logp
- 8.8257
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2250
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fritillebin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
fritillebin b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
170663-48-6
Herb
HBIN026778
Tcmid
7961
Tcm Id
4300
Pub Chem
101682667
Tcmbank
TCMBANKIN045766
Etcm Ingredient
Fritillebin B
Itcmdb Generated
ITX-INGREDIENT-E645A2D86FC8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C44H68O7/c1-26(45)50-35-15-17-40(7)31(38(35,3)4)13-19-42-21-28(9-11-33(40)42)30(23-42)37(47)49-25-44(48)24-43-20-14-32-39(5,6)36(51-27(2)46)16-18-41(32,8)34(43)12-10-29(44)22-43/h28-36,48H,9-25H2,1-8H3/t28-,29-,30-,31-,32-,33+,34+,35-,36-,40-,41-,42+,43+,44+/m1/s1
Mol Wt
709.0210000000002
Cas Id
170663-48-6
Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(C(CCC8(C6CCC5C7)C)OC(=O)C)(C)C)O)C
Mol Log P
8.825700000000005
In Ch Ikey
XJHWACIVVQHWBH-PTDOAYIQSA-N
Mol2 Path
/TCM_database/2007_3d_all/07962.mol2
Reference
578, 2182
Num Hdonors
1
Drug Likeness
0.225
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CC[C@H](C8(C)C)OC(=O)C)C)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(C(CCC8(C6CCC5C7)C)OC(=O)C)(C)C)O)C
Molecular Weight
708.500
Molecular Weight
709.01
Molecular Formula
C44H68O7
Molecular Formula
C44H68O7
Molecular Formula
C44H68O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.225