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
- 25837
- Core Entity Id
- 31911
- Source Entity Count
- 1
- Preferred Name
- Melissoidesin i
- Name En
- Pubchem Id
- 101248706
- Smiles Canonical
- CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)O)C(C5(O4)CO)O)C
- Molecular Formula
- C22H34O6
- Molecular Weight
- 394.5080
- Inchikey
- IZYFVNNZSKOJBA-NUCFWJAHSA-N
- Inchi
- InChI=1S/C22H34O6/c1-11(24)27-15-5-6-20(4)16(19(15,2)3)13(25)9-21-8-12-7-14(17(20)21)28-22(12,10-23)18(21)26/h12-18,23,25-26H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17+,18+,20-,21+,22-/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)O)[C@@H]([C@@]5(O4)CO)O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6422
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melissoidesin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melissoidesin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melissoidesin i
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034708
Npass
NPC139772
Tcmid
13688
Pub Chem
101248706
Tcmbank
TCMBANKIN037375
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H34O6/c1-11(24)27-15-5-6-20(4)16(19(15,2)3)13(25)9-21-8-12-7-14(17(20)21)28-22(12,10-23)18(21)26/h12-18,23,25-26H,5-10H2,1-4H3/t12-,13+,14+,15+,16-,17+,18+,20-,21+,22-/m1/s1
Mol Wt
394.5080000000001
Smiles
CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)O)C(C5(O4)CO)O)C
Mol Log P
1.6422
In Ch Ikey
IZYFVNNZSKOJBA-NUCFWJAHSA-N
Mol2 Path
/TCM_database/2007_3d_all/13695.mol2
Reference
4355
Num Hdonors
3
Drug Likeness
0.616
Num Hacceptors
6
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)O)[C@@H]([C@@]5(O4)CO)O)C
Canonical Smiles
CC(=O)OC1CCC2(C3C4CC5CC3(CC(C2C1(C)C)O)C(C5(O4)CO)O)C
Molecular Weight
394.5 g/mol
Molecular Formula
C22H34O6
Molecular Formula
C22H34O6
Num Rotatable Bonds
2