Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25457
- Core Entity Id
- 31490
- Source Entity Count
- 1
- Preferred Name
- Magnolignan d
- Name En
- Pubchem Id
- 5319204
- Smiles Canonical
- COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
- Molecular Formula
- C19H22O5
- Molecular Weight
- 330.3800
- Inchikey
- JBMSBOVKFSZIBW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H22O5/c1-3-4-13-9-12(5-7-16(13)21)15-10-14(6-8-17(15)22)19(24-2)18(23)11-20/h3,5-10,18-23H,1,4,11H2,2H3
- Isomeric Smiles
- COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
- Cas Id
- 138749-67-4
- Ob Score
- Mol Logp
- 2.5340
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Magnolignan D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Magnolignan D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnolignan d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Magnolignan d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
magnolignan d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
138749-67-4
Herb
HBIN034243
Npass
NPC73707
Tcmid
13374
Sym Map
SMIT25277
Tcm Id
2838
Pub Chem
5319204
Tcmbank
TCMBANKIN014772
Etcm Ingredient
Magnolignan D
Itcmdb Generated
ITX-INGREDIENT-75DA67349F09ITX-INGREDIENT-C1C499CADC92
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H22O5/c1-3-4-13-9-12(5-7-16(13)21)15-10-14(6-8-17(15)22)19(24-2)18(23)11-20/h3,5-10,18-23H,1,4,11H2,2H3
Mol Wt
330.3800000000001
Cas Id
138749-67-4
Smiles
COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
Mol Log P
2.534000000000002
Version
v2
In Ch Ikey
JBMSBOVKFSZIBW-UHFFFAOYSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.586
Num Hacceptors
5
Isomeric Smiles
COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
Canonical Smiles
COC(C1=CC(=C(C=C1)O)C2=CC(=C(C=C2)O)CC=C)C(CO)O
Molecular Weight
330.150
Molecular Weight
330.38
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Molecular Formula
C19H22O5
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.084
Quantitative Estimate Of Drug Likeness（Qed）
0.586