Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 16Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48870
- Core Entity Id
- 91881
- Source Entity Count
- 1
- Preferred Name
- (3R),(5R)-5-Hydroxy-de-O-methyllasiodiplodin
- Name En
- Pubchem Id
- 46896124
- Smiles Canonical
- CC1CC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O
- Molecular Formula
- C18H28O5
- Molecular Weight
- 324.1900
- Inchikey
- PQJJJIPGQCKGDU-ZYHUDNBSSA-N
- Inchi
- InChI=1S/C16H22O5/c1-10-7-12(17)6-4-2-3-5-11-8-13(18)9-14(19)15(11)16(20)21-10/h8-10,12,17-19H,2-7H2,1H3/t10-,12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.6000
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- Polar Surface Area
- 87.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(3R),(5R)-5-Hydroxy-de-O-methyllasiodiplodin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(3R),(5R)-5-Hydroxy-de-O-methyllasiodiplodin
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029802
Etcm Ingredient
(3R),(5R)-5-Hydroxy-de-O-methyllasiodiplodin
Itcmdb Generated
ITX-INGREDIENT-753B424D139CITX-INGREDIENT-DBB16B00FB1D
Attributes
Merged source attributes and domain-specific metadata.
Tcm Name
可可
Tcm Name2
Lasiodiplodia theobroma
Mol2 Path
/TCM_database/2007_3d_all/09979.mol2
Reference
3966
Molecular Weight
324.190
Molecular Formula
C18H28O5
Fda Maximum Daily Dose (Fdamdd)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.640