Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26218
- Core Entity Id
- 32332
- Source Entity Count
- 1
- Preferred Name
- Methyl eburicoate
- Name En
- Pubchem Id
- 5319602
- Smiles Canonical
- CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC
- Molecular Formula
- C32H52O3
- Molecular Weight
- 484.7650
- Inchikey
- TWXAWGPHWPVODQ-KYLJYVTASA-N
- Inchi
- InChI=1S/C32H52O3/c1-20(2)21(3)10-11-22(28(34)35-9)23-14-18-32(8)25-12-13-26-29(4,5)27(33)16-17-30(26,6)24(25)15-19-31(23,32)7/h20,22-23,26-27,33H,3,10-19H2,1-2,4-9H3/t22?,23?,26?,27-,30+,31+,32?/m0/s1
- Isomeric Smiles
- CC(C)C(=C)CCC(C1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 7.8782
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl eburicoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl eburicoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl eburicoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl eburicoate
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035184
Npass
NPC175792
Tcmid
14326
Pub Chem
5319602
Tcmbank
TCMBANKIN027750
Etcm Ingredient
Methyl eburicoate
Itcmdb Generated
ITX-INGREDIENT-C1FCADFE9D7F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C32H52O3/c1-20(2)21(3)10-11-22(28(34)35-9)23-14-18-32(8)25-12-13-26-29(4,5)27(33)16-17-30(26,6)24(25)15-19-31(23,32)7/h20,22-23,26-27,33H,3,10-19H2,1-2,4-9H3/t22?,23?,26?,27-,30+,31+,32?/m0/s1
Mol Wt
484.7650000000003
Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC
Mol Log P
7.878200000000009
In Ch Ikey
TWXAWGPHWPVODQ-KYLJYVTASA-N
Num Hdonors
1
Drug Likeness
0.308
Num Hacceptors
3
Isomeric Smiles
CC(C)C(=C)CCC(C1CCC2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)OC
Canonical Smiles
CC(C)C(=C)CCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C)C(=O)OC
Molecular Weight
484.390
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.308