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
- 19442
- Core Entity Id
- 24792
- Source Entity Count
- 1
- Preferred Name
- Fritillebin c
- Name En
- Pubchem Id
- 101428694
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C)C
- Molecular Formula
- C40H64O3
- Molecular Weight
- 592.9490
- Inchikey
- JAFIYHIDNOYHEK-ZNLQVABSSA-N
- Inchi
- InChI=1S/C40H64O3/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33(41)43-25-40(42)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-32,42H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31+,32+,36-,37-,38+,39+,40+/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.7425
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebin C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fritillebin C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebin c
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
Name
Fritillebin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
鄂北贝母E BEI BEI MUEbei FritillaryFritillebin D
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026779HBIN026780
Npass
NPC6731NPC151445
Tcmid
79627963
Pub Chem
10142869442620240
Tcmbank
TCMBANKIN006340TCMBANKIN059667TCMBANKIN025615
Etcm Ingredient
Fritillebin CFritillebin D
Itcmdb Generated
ITX-INGREDIENT-D4309EC4A090ITX-INGREDIENT-FC5482413604ITX-INGREDIENT-0F53F808DC86ITX-INGREDIENT-17E1F4B16EE1
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H64O3/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33(41)43-25-40(42)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-32,42H,7-25H2,1-6H3/t26-,27-,28+,29-,30-,31+,32+,36-,37-,38+,39+,40+/m1/s1
Mol Wt
592.9490000000005
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C)C
Mol Log P
9.742499999999998
In Ch Ikey
JAFIYHIDNOYHEK-ZNLQVABSSA-N
Tcm Name
鄂北贝母
Tcm Name2
E BEI BEI MU
Mol2 Path
/TCM_database/2007_3d_all/07963.mol2
Reference
584, 2182
Num Hdonors
1
Tcm Name En
Ebei Fritillary
Drug Likeness
0.332
Num Hacceptors
3
Isomeric Smiles
C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@H](C4)C(=O)OC[C@]5(C[C@@]67CC[C@H]8[C@]([C@@H]6CC[C@@H]5C7)(CCCC8(C)C)C)O)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C(=O)OCC5(CC67CCC8C(CCCC8(C6CCC5C7)C)(C)C)O)C)C
Molecular Weight
592.490
Molecular Weight
592.9 g/mol
Molecular Formula
C40H64O3
Molecular Formula
C40H64O3
Molecular Formula
C40H64O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.893
Quantitative Estimate Of Drug Likeness（Qed）
0.332