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
- 26406
- Core Entity Id
- 32540
- Source Entity Count
- 1
- Preferred Name
- Methylvilangin
- Name En
- Pubchem Id
- 21576542
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
- Molecular Formula
- C36H54O8
- Molecular Weight
- 614.8200
- Inchikey
- DHSDUZQMIDNCKR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H54O8/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27(34(42)30(25)38)24(3)28-35(43)31(39)26(32(40)36(28)44)23-21-19-17-15-13-11-9-7-5-2/h24,37,39,42,44H,4-23H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 9.0163
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 22
- Drug Likeness
- 0.0700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methylvilangin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methylvilangin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methylvilangin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methylvilangin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
铁仔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIE ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
African Myrsine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
铁仔TIE ZIAfrican Myrsine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035463
Npass
NPC72471
Tcmid
14801
Pub Chem
21576542
Tcmbank
TCMBANKIN046168
Etcm Ingredient
Methylvilangin
Itcmdb Generated
ITX-INGREDIENT-80AD34E90080
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H54O8/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27(34(42)30(25)38)24(3)28-35(43)31(39)26(32(40)36(28)44)23-21-19-17-15-13-11-9-7-5-2/h24,37,39,42,44H,4-23H2,1-3H3
Mol Wt
614.8200000000003
Mol Log P
9.016300000000006
In Ch Ikey
DHSDUZQMIDNCKR-UHFFFAOYSA-N
Tcm Name
铁仔
Tcm Name2
TIE ZI
Mol2 Path
/TCM_database/2007_3d_all/14809.mol2
Reference
3464
Num Hdonors
4
Tcm Name En
African Myrsine
Drug Likeness
0.07
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C(=C(C1=O)O)C(C)C2=C(C(=O)C(=C(C2=O)O)CCCCCCCCCCC)O)O
Molecular Weight
614.380
Molecular Weight
614.8 g/mol
Molecular Formula
C36H54O8
Molecular Formula
C36H54O8
Num Rotatable Bonds
22
Fda Maximum Daily Dose (Fdamdd)
0.249
Quantitative Estimate Of Drug Likeness（Qed）
0.045