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
- 22333
- Core Entity Id
- 28008
- Source Entity Count
- 1
- Preferred Name
- Isoagatharesinol
- Name En
- Pubchem Id
- 102153440
- Smiles Canonical
- C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(CO)O)O
- Molecular Formula
- C17H18O4
- Molecular Weight
- 286.3270
- Inchikey
- DVUXXXYVVWRAIA-DIOQYWENSA-N
- Inchi
- InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3-/t16-,17?/m0/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C\[C@@H](C2=CC=C(C=C2)O)C(CO)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2480
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoagatharesinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoagatharesinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoagatharesinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoagatharesinol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030384
Npass
NPC51041
Tcmid
11198
Pub Chem
102153440
Tcmbank
TCMBANKIN045307
Etcm Ingredient
Isoagatharesinol
Itcmdb Generated
ITX-INGREDIENT-6DE75CC80486
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O4/c18-11-17(21)16(13-4-8-15(20)9-5-13)10-3-12-1-6-14(19)7-2-12/h1-10,16-21H,11H2/b10-3-/t16-,17?/m0/s1
Mol Wt
286.327
Smiles
C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(CO)O)O
Mol Log P
2.248000000000002
In Ch Ikey
DVUXXXYVVWRAIA-DIOQYWENSA-N
Mol2 Path
/TCM_database/2007_3d_all/11201.mol2
Reference
4975
Num Hdonors
4
Drug Likeness
0.679
Num Hacceptors
4
Isomeric Smiles
C1=CC(=CC=C1/C=C\[C@@H](C2=CC=C(C=C2)O)C(CO)O)O
Canonical Smiles
C1=CC(=CC=C1C=CC(C2=CC=C(C=C2)O)C(CO)O)O
Molecular Weight
286.120
Molecular Weight
286.32 g/mol
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.573
Quantitative Estimate Of Drug Likeness（Qed）
0.679