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
- 25360
- Core Entity Id
- 31382
- Source Entity Count
- 1
- Preferred Name
- Macropodumine b
- Name En
- Pubchem Id
- 54720047
- Smiles Canonical
- CC1C[N+]2=C3CC1C(=C4C(=C(C5=C4C3(C(C2)CCC5=O)C)CCO)C(=O)OC)[O-]
- Molecular Formula
- C23H27NO5
- Molecular Weight
- 397.4710
- Inchikey
- YFDYGACLXCNDAT-LDZJFQBWSA-N
- Inchi
- InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,25H,4-10H2,1-3H3/t11-,12-,14-,23-/m1/s1
- Isomeric Smiles
- C[C@@H]1C[N+]2=C3C[C@H]1C(=C4C(=C(C5=C4[C@@]3([C@@H](C2)CCC5=O)C)CCO)C(=O)OC)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.8851
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Macropodumine b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Macropodumine b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
macropodumine B
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034138
Npass
NPC248143
Tcmid
36792
Pub Chem
54720047
Tcmbank
TCMBANKIN010606
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H27NO5/c1-11-9-24-10-12-4-5-15(26)17-13(6-7-25)18(22(28)29-3)19-20(17)23(12,2)16(24)8-14(11)21(19)27/h11-12,14,25H,4-10H2,1-3H3/t11-,12-,14-,23-/m1/s1
Mol Wt
397.4710000000002
Smiles
CC1C[N+]2=C3CC1C(=C4C(=C(C5=C4C3(C(C2)CCC5=O)C)CCO)C(=O)OC)[O-]
Mol Log P
0.8850999999999996
In Ch Ikey
YFDYGACLXCNDAT-LDZJFQBWSA-N
Num Hdonors
1
Drug Likeness
0.564
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1C[N+]2=C3C[C@H]1C(=C4C(=C(C5=C4[C@@]3([C@@H](C2)CCC5=O)C)CCO)C(=O)OC)[O-]
Canonical Smiles
CC1C[N+]2=C3CC1C(=C4C(=C(C5=C4C3(C(C2)CCC5=O)C)CCO)C(=O)OC)[O-]
Molecular Weight
397.5 g/mol
Molecular Formula
C23H27NO5
Molecular Formula
C23H27NO5
Num Rotatable Bonds
3