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
- 31984
- Core Entity Id
- 38739
- Source Entity Count
- 1
- Preferred Name
- Rocymosin a
- Name En
- Pubchem Id
- 9982058
- Smiles Canonical
- C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
- Molecular Formula
- C21H24O12
- Molecular Weight
- 468.4110
- Inchikey
- VLFYHWVOQTYYFO-PEVLUNPASA-N
- Inchi
- InChI=1S/C21H24O12/c22-4-3-9-1-2-11(23)14(5-9)32-21-19(29)18(28)17(27)15(33-21)8-31-20(30)10-6-12(24)16(26)13(25)7-10/h1-2,5-7,15,17-19,21-29H,3-4,8H2/t15-,17-,18+,19-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.9128
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocymosin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rocymosin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
rocymosin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042387
Tcmid
18879
Pub Chem
9982058
Tcmbank
TCMBANKIN048781
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O12/c22-4-3-9-1-2-11(23)14(5-9)32-21-19(29)18(28)17(27)15(33-21)8-31-20(30)10-6-12(24)16(26)13(25)7-10/h1-2,5-7,15,17-19,21-29H,3-4,8H2/t15-,17-,18+,19-,21-/m1/s1
Mol Wt
468.4110000000002
Smiles
C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
Mol Log P
-0.9128000000000005
In Ch Ikey
VLFYHWVOQTYYFO-PEVLUNPASA-N
Mol2 Path
/TCM_database/2007_3d_all/18894.mol2
Reference
660
Num Hdonors
8
Drug Likeness
0.184
Num Hacceptors
12
Isomeric Smiles
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
Molecular Formula
C21H24O12
Molecular Formula
C21H24O12
Num Rotatable Bonds
7