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
- 5396
- Core Entity Id
- 9188
- Source Entity Count
- 1
- Preferred Name
- 3-teracrylmelazolide a
- Name En
- Pubchem Id
- 5321812
- Smiles Canonical
- CC(=C(C)CC(=O)OC1C=CC2(C(C1(C)C)CC(=O)O2)CO)C
- Molecular Formula
- C18H26O5
- Molecular Weight
- 322.4010
- Inchikey
- MEOOEKUHUBRFQB-IYOUNJFTSA-N
- Inchi
- InChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1
- Isomeric Smiles
- CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)CO)C
- Cas Id
- Ob Score
- Mol Logp
- 2.5348
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6360
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Teracrylmelazolide A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Teracrylmelazolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Teracrylmelazolide A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-teracrylmelazolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-teracrylmelazolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-teracrylmelazolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009738
Npass
NPC301660
Tcmid
20950
Sym Map
SMIT21305
Pub Chem
5321812
Tcmbank
TCMBANKIN042687
Etcm Ingredient
3-Teracrylmelazolide A
Itcmdb Generated
ITX-INGREDIENT-0872A839B9DDITX-INGREDIENT-BC628EEF2061
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H26O5/c1-11(2)12(3)8-15(20)22-14-6-7-18(10-19)13(17(14,4)5)9-16(21)23-18/h6-7,13-14,19H,8-10H2,1-5H3/t13-,14+,18-/m0/s1
Mol Wt
322.4010000000001
Smiles
CC(=C(C)CC(=O)OC1C=CC2(C(C1(C)C)CC(=O)O2)CO)C
Mol Log P
2.534800000000001
Version
v2
In Ch Ikey
MEOOEKUHUBRFQB-IYOUNJFTSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20966.mol2
Reference
1962
Num Hdonors
1
Drug Likeness
0.636
Num Hacceptors
5
Isomeric Smiles
CC(=C(C)CC(=O)O[C@@H]1C=C[C@@]2([C@H](C1(C)C)CC(=O)O2)CO)C
Canonical Smiles
CC(=C(C)CC(=O)OC1C=CC2(C(C1(C)C)CC(=O)O2)CO)C
Molecular Weight
322.180
Molecular Weight
322.4 g/mol
Molecular Formula
C18H26O5
Molecular Formula
C18H26O5
Molecular Formula
C18H26O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.489