Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1783
- Core Entity Id
- 5170
- Source Entity Count
- 1
- Preferred Name
- 2-dehydroxy-5-o-methylembelin
- Name En
- Pubchem Id
- 44559530
- Smiles Canonical
- CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Molecular Formula
- C18H28O3
- Molecular Weight
- 292.4190
- Inchikey
- LRYVDYNQYBMNJP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.5158
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Dehydroxy-5-O-methylembelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Dehydroxy-5-O-methylembelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-dehydroxy-5-o-methylembelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-dehydroxy-5-o-methylembelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蜡烛果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Aegiceras
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-methoxy-6-undecyl-1,4-benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methoxy-6-undecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50555910
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50555910
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL469433
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL469433
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蜡烛果LA ZHU GUOCorniculate Aegiceras2-methoxy-6-undecyl-1,4-benzoquinoneBDBM50555910CHEMBL469433
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005522
Npass
NPC34622
Tcmid
4986
Pub Chem
44559530
Tcmbank
TCMBANKIN040876
Etcm Ingredient
2-Dehydroxy-5-O-methylembelin
Itcmdb Generated
ITX-INGREDIENT-8EE18471FF6B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H28O3/c1-3-4-5-6-7-8-9-10-11-12-15-13-16(19)14-17(21-2)18(15)20/h13-14H,3-12H2,1-2H3
Mol Wt
292.419
Mol Log P
4.515800000000004
In Ch Ikey
LRYVDYNQYBMNJP-UHFFFAOYSA-N
Tcm Name
蜡烛果
Tcm Name2
LA ZHU GUO
Mol2 Path
/TCM_database/2007_3d_all/04987.mol2
Reference
4746
Num Hdonors
0
Tcm Name En
Corniculate Aegiceras
Drug Likeness
0.415
Num Hacceptors
3
Isomeric Smiles
CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Canonical Smiles
CCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
Herb Alias Names
2-methoxy-6-undecyl-1,4-benzoquinoneCHEMBL469433BDBM50555910
Molecular Weight
292.200
Molecular Formula
C18H28O3
Molecular Formula
C18H28O3
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.495
Quantitative Estimate Of Drug Likeness（Qed）
0.457