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
- 4647
- Core Entity Id
- 8356
- Source Entity Count
- 1
- Preferred Name
- 3-methoxytanapartholide
- Name En
- Pubchem Id
- 14527156
- Smiles Canonical
- CC1=C(C(=O)CC1OC)C2C(C(=C)C(=O)O2)CCC(=O)C
- Molecular Formula
- C16H20O5
- Molecular Weight
- 292.3310
- Inchikey
- YMBVLYVGHGDKHO-BJLZJLDMSA-N
- Inchi
- InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13?,15-/m0/s1
- Isomeric Smiles
- CC1=C(C(=O)CC1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7577
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxytanapartholide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxytanapartholide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxytanapartholide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxytanapartholide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008858
Tcmid
14090
Tcm Id
11786117871722317224
Pub Chem
14527156
Tcmbank
TCMBANKIN038545
Etcm Ingredient
3-Methoxytanapartholide
Itcmdb Generated
ITX-INGREDIENT-169ED297B47D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H20O5/c1-8(17)5-6-11-9(2)16(19)21-15(11)14-10(3)13(20-4)7-12(14)18/h11,13,15H,2,5-7H2,1,3-4H3/t11-,13?,15-/m0/s1
Mol Wt
292.331
Smiles
CC1=C(C(=O)CC1OC)C2C(C(=C)C(=O)O2)CCC(=O)C
Mol Log P
1.7577
In Ch Ikey
YMBVLYVGHGDKHO-BJLZJLDMSA-N
Mol2 Path
/TCM_database/2007_3d_all/14097.mol2
Reference
3837
Num Hdonors
0
Drug Likeness
0.57
Num Hacceptors
5
Isomeric Smiles
CC1=C(C(=O)CC1OC)[C@@H]2[C@H](C(=C)C(=O)O2)CCC(=O)C
Canonical Smiles
CC1=C(C(=O)CC1OC)C2C(C(=C)C(=O)O2)CCC(=O)C
Molecular Weight
292.130
Molecular Weight
292.33 g/mol
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Molecular Formula
C16H20O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.848
Quantitative Estimate Of Drug Likeness（Qed）
0.570