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
- 31985
- Core Entity Id
- 38740
- Source Entity Count
- 1
- Preferred Name
- Rocymosin b
- Name En
- Pubchem Id
- 42607726
- Smiles Canonical
- C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Molecular Formula
- C21H24O10
- Molecular Weight
- 436.4130
- Inchikey
- QDEYVZIVDAYDHY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2
- Isomeric Smiles
- C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4171
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rocymosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rocymosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
rocymosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12120582
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12120582
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12120582
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042388
Tcmid
18880
Pub Chem
42607726
Tcmbank
TCMBANKIN047324
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2
Mol Wt
436.4130000000001
Smiles
C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Mol Log P
-0.4171000000000002
In Ch Ikey
QDEYVZIVDAYDHY-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/18895.mol2
Reference
660
Num Hdonors
7
Drug Likeness
0.282
Num Hacceptors
10
Isomeric Smiles
C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Canonical Smiles
C1=CC(=CC=C1C(CC(=O)C2=C(C=C(C=C2)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
LMPK12120582
Molecular Weight
436.4 g/mol
Molecular Formula
C21H24O10
Molecular Formula
C21H24O10
Num Rotatable Bonds
7