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
- 25838
- Core Entity Id
- 31912
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin j
- Name En
- Pubchem Id
- 101248707
- Smiles Canonical
- CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)OC(=O)C)C(C5(O4)CO)O)C
- Molecular Formula
- C24H36O7
- Molecular Weight
- 436.5450
- Inchikey
- LUHCQTRIEYKIPM-MBBRFJOFSA-N
- Inchi
- InChI=1S/C24H36O7/c1-12(26)29-16-10-23-9-14-8-15(31-24(14,11-25)20(23)28)19(23)22(5)7-6-17(30-13(2)27)21(3,4)18(16)22/h14-20,25,28H,6-11H2,1-5H3/t14-,15+,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1
- Isomeric Smiles
- CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H]([C@@]5(O4)CO)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.2130
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin j
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissoidesin j
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melissoidesin j
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034709
Npass
NPC181749
Tcmid
13689
Pub Chem
101248707
Tcmbank
TCMBANKIN042932
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H36O7/c1-12(26)29-16-10-23-9-14-8-15(31-24(14,11-25)20(23)28)19(23)22(5)7-6-17(30-13(2)27)21(3,4)18(16)22/h14-20,25,28H,6-11H2,1-5H3/t14-,15+,16+,17+,18-,19+,20+,22-,23+,24-/m1/s1
Mol Wt
436.5450000000002
Smiles
CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)OC(=O)C)C(C5(O4)CO)O)C
Mol Log P
2.213
In Ch Ikey
LUHCQTRIEYKIPM-MBBRFJOFSA-N
Mol2 Path
/TCM_database/2007_3d_all/13696.mol2
Reference
4355
Num Hdonors
2
Drug Likeness
0.654
Num Hacceptors
7
Isomeric Smiles
CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@@H]4C[C@@H]5C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)C)[C@@H]([C@@]5(O4)CO)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)OC(=O)C)C(C5(O4)CO)O)C
Molecular Weight
436.5 g/mol
Molecular Formula
C24H36O7
Molecular Formula
C24H36O7
Num Rotatable Bonds
3