Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19302
- Core Entity Id
- 24633
- Source Entity Count
- 1
- Preferred Name
- Foetidine
- Name En
- Pubchem Id
- 9940744
- Smiles Canonical
- CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)C=CC(=O)NCCCNCCCCNC(=O)C=CC6=CC=C(C=C6)O)O
- Molecular Formula
- C47H49N5O9
- Molecular Weight
- 827.9350
- Inchikey
- BWFNZIXETJNOGM-YFRDCDKQSA-N
- Inchi
- InChI=1S/C47H49N5O9/c1-3-47(59,39-28-41-44-35(27-34-9-4-5-10-40(34)51-44)29-52(41)45(57)38(39)30-60-31(2)53)46(58)61-37-19-13-33(14-20-37)16-22-43(56)50-26-8-24-48-23-6-7-25-49-42(55)21-15-32-11-17-36(54)18-12-32/h4-5,9-22,27-28,48,54,59H,3,6-8,23-26,29-30H2,1-2H3,(H,49,55)(H,50,56)/b21-15+,22-16+/t47-/m0/s1
- Isomeric Smiles
- CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C6=CC=C(C=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.1160
- Num H Donors
- 5
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.0310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Foetidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Foetidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
foetidine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026618
Tcmid
39463
Pub Chem
9940744
Tcmbank
TCMBANKIN036167
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H49N5O9/c1-3-47(59,39-28-41-44-35(27-34-9-4-5-10-40(34)51-44)29-52(41)45(57)38(39)30-60-31(2)53)46(58)61-37-19-13-33(14-20-37)16-22-43(56)50-26-8-24-48-23-6-7-25-49-42(55)21-15-32-11-17-36(54)18-12-32/h4-5,9-22,27-28,48,54,59H,3,6-8,23-26,29-30H2,1-2H3,(H,49,55)(H,50,56)/b21-15+,22-16+/t47-/m0/s1
Mol Wt
827.9349999999998
Smiles
CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)C=CC(=O)NCCCNCCCCNC(=O)C=CC6=CC=C(C=C6)O)O
Mol Log P
5.116000000000005
In Ch Ikey
BWFNZIXETJNOGM-YFRDCDKQSA-N
Num Hdonors
5
Drug Likeness
0.031
Num Hacceptors
12
Isomeric Smiles
CC[C@](C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)/C=C/C(=O)NCCCNCCCCNC(=O)/C=C/C6=CC=C(C=C6)O)O
Canonical Smiles
CCC(C1=C(C(=O)N2CC3=CC4=CC=CC=C4N=C3C2=C1)COC(=O)C)(C(=O)OC5=CC=C(C=C5)C=CC(=O)NCCCNCCCCNC(=O)C=CC6=CC=C(C=C6)O)O
Molecular Formula
C47H49N5O9
Molecular Formula
C47H49N5O9
Num Rotatable Bonds
19