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
- 33426
- Core Entity Id
- 40344
- Source Entity Count
- 1
- Preferred Name
- Sipaucin a
- Name En
- Pubchem Id
- 101251407
- Smiles Canonical
- CC1=CCCC2(C(O2)CC3(CC1=O)C(O3)(C)COC(=O)C)COC(=O)C
- Molecular Formula
- C19H26O7
- Molecular Weight
- 366.4100
- Inchikey
- AMWPKNFYPSSNCJ-YUILZYNQSA-N
- Inchi
- InChI=1S/C19H26O7/c1-12-6-5-7-18(11-24-14(3)21)16(25-18)9-19(8-15(12)22)17(4,26-19)10-23-13(2)20/h6,16H,5,7-11H2,1-4H3/b12-6-/t16-,17-,18-,19-/m1/s1
- Isomeric Smiles
- C/C/1=C/CC[C@]2([C@H](O2)C[C@]3(CC1=O)[C@@](O3)(C)COC(=O)C)COC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8673
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sipaucin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sipaucin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sipaucin a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044120
Tcmid
19945
Pub Chem
101251407
Tcmbank
TCMBANKIN041223
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O7/c1-12-6-5-7-18(11-24-14(3)21)16(25-18)9-19(8-15(12)22)17(4,26-19)10-23-13(2)20/h6,16H,5,7-11H2,1-4H3/b12-6-/t16-,17-,18-,19-/m1/s1
Mol Wt
366.4100000000001
Smiles
CC1=CCCC2(C(O2)CC3(CC1=O)C(O3)(C)COC(=O)C)COC(=O)C
Mol Log P
1.8673
In Ch Ikey
AMWPKNFYPSSNCJ-YUILZYNQSA-N
Mol2 Path
/TCM_database/2007_3d_all/19961.mol2
Reference
3376
Num Hdonors
0
Drug Likeness
0.554
Num Hacceptors
7
Isomeric Smiles
C/C/1=C/CC[C@]2([C@H](O2)C[C@]3(CC1=O)[C@@](O3)(C)COC(=O)C)COC(=O)C
Canonical Smiles
CC1=CCCC2(C(O2)CC3(CC1=O)C(O3)(C)COC(=O)C)COC(=O)C
Molecular Weight
366.4 g/mol
Molecular Formula
C19H26O7
Molecular Formula
C19H26O7
Num Rotatable Bonds
4