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
- 25833
- Core Entity Id
- 31907
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin d
- Name En
- Pubchem Id
- 102121392
- Smiles Canonical
- CCOCC1C2CC(C3C4(C(CC(C(C4C(C(C3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O
- Molecular Formula
- C26H40O9
- Molecular Weight
- 496.5970
- Inchikey
- DTXLHTNLCVLTBV-ANWKDDEPSA-N
- Inchi
- InChI=1S/C26H40O9/c1-7-33-11-15-14-8-16(29)20-25(6)17(30)9-18(34-12(2)27)24(4,5)21(25)19(35-13(3)28)23(32)26(20,10-14)22(15)31/h14-21,23,29-30,32H,7-11H2,1-6H3/t14-,15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
- Isomeric Smiles
- CCOC[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2465
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissoidesin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melissoidesin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034704
Npass
NPC235184
Tcmid
13684
Pub Chem
102121392
Tcmbank
TCMBANKIN048889
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H40O9/c1-7-33-11-15-14-8-16(29)20-25(6)17(30)9-18(34-12(2)27)24(4,5)21(25)19(35-13(3)28)23(32)26(20,10-14)22(15)31/h14-21,23,29-30,32H,7-11H2,1-6H3/t14-,15-,16+,17+,18+,19-,20+,21-,23+,25+,26+/m1/s1
Mol Wt
496.5970000000003
Smiles
CCOCC1C2CC(C3C4(C(CC(C(C4C(C(C3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O
Mol Log P
1.2465
In Ch Ikey
DTXLHTNLCVLTBV-ANWKDDEPSA-N
Mol2 Path
/TCM_database/2007_3d_all/13691.mol2
Reference
4067
Num Hdonors
3
Drug Likeness
0.48
Num Hacceptors
9
Isomeric Smiles
CCOC[C@@H]1[C@@H]2C[C@@H]([C@H]3[C@@]4([C@H](C[C@@H](C([C@H]4[C@H]([C@@H]([C@]3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O
Canonical Smiles
CCOCC1C2CC(C3C4(C(CC(C(C4C(C(C3(C2)C1=O)O)OC(=O)C)(C)C)OC(=O)C)O)C)O
Molecular Weight
496.6 g/mol
Molecular Formula
C26H40O9
Molecular Formula
C26H40O9
Num Rotatable Bonds
5