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
- 19440
- Core Entity Id
- 24790
- Source Entity Count
- 1
- Preferred Name
- Fritillebin a
- Name En
- Pubchem Id
- 101682666
- Smiles Canonical
- CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C
- Molecular Formula
- C42H66O5
- Molecular Weight
- 650.9850
- Inchikey
- DFIWBJWAOZVFBV-NSLOGJIVSA-N
- Inchi
- InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/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)(CCCC8(C)C)C)O)C
- Cas Id
- 170663-49-7
- Ob Score
- Mol Logp
- 9.2841
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebin A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillebin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
鄂北贝母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
E BEI BEI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ebei Fritillary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鄂北贝母E BEI BEI MUEbei Fritillary
Cross References
Trusted external identifiers retained for this final record.
Cas
170663-49-7
Herb
HBIN026777
Npass
NPC27586
Tcmid
7960
Tcm Id
4301
Pub Chem
101682666
Tcmbank
TCMBANKIN047993
Etcm Ingredient
Fritillebin A
Itcmdb Generated
ITX-INGREDIENT-9904ED8775F9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O5/c1-26(43)47-34-15-18-39(7)31(37(34,4)5)14-19-40-21-27(9-11-32(39)40)29(23-40)35(44)46-25-42(45)24-41-20-13-30-36(2,3)16-8-17-38(30,6)33(41)12-10-28(42)22-41/h27-34,45H,8-25H2,1-7H3/t27-,28-,29-,30-,31-,32+,33+,34-,38-,39-,40+,41+,42+/m1/s1
Mol Wt
650.9850000000001
Cas Id
170663-49-7
Mol Log P
9.284100000000002
In Ch Ikey
DFIWBJWAOZVFBV-NSLOGJIVSA-N
Tcm Name
鄂北贝母
Tcm Name2
E BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/07961.mol2
Reference
578, 2182
Num Hdonors
1
Tcm Name En
Ebei Fritillary
Drug Likeness
0.307
Num Hacceptors
5
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)(CCCC8(C)C)C)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4CC3(CCC2C1(C)C)CC4C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C
Molecular Weight
650.490
Molecular Weight
650.97
Molecular Formula
C42H66O5
Molecular Formula
C42H66O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.307