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
- 19444
- Core Entity Id
- 24794
- Source Entity Count
- 1
- Preferred Name
- Fritillebinide a
- Name En
- Pubchem Id
- 5317405
- Smiles Canonical
- CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5OCC6(O5)CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C)C
- Molecular Formula
- C40H64O2
- Molecular Weight
- 576.9500
- Inchikey
- UHEVLQYOSGCRMM-JQVUJYARSA-N
- Inchi
- InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1
- Isomeric Smiles
- C[C@@]12CCCC(C1CCC34C2CCC(C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)CC78CCC9[C@](C7CCC6C8)(CCCC9(C)C)C)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.5799
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fritillebinide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fritillebinide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fritillebinide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fritillebinide a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026781
Npass
NPC117537
Tcmid
7964
Pub Chem
5317405
Tcmbank
TCMBANKIN050346
Etcm Ingredient
Fritillebinide A
Itcmdb Generated
ITX-INGREDIENT-F792C6C2FB8F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1
Mol Wt
576.9500000000004
Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5OCC6(O5)CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C)C
Mol Log P
10.57989999999999
In Ch Ikey
UHEVLQYOSGCRMM-JQVUJYARSA-N
Mol2 Path
/TCM_database/2003_3d_all/3148.mol2
Reference
682, 906
Num Hdonors
0
Drug Likeness
0.309
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CCCC(C1CCC34C2CCC(C3)[C@@H](C4)[C@H]5OC[C@@]6(O5)CC78CCC9[C@](C7CCC6C8)(CCCC9(C)C)C)(C)C
Canonical Smiles
CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)C5OCC6(O5)CC78CCC9C(CCCC9(C7CCC6C8)C)(C)C)C)C
Molecular Weight
576.490
Molecular Formula
C40H64O2
Molecular Formula
C40H64O2
Molecular Formula
C40H64O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.900
Quantitative Estimate Of Drug Likeness（Qed）
0.309