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
- 33428
- Core Entity Id
- 40346
- Source Entity Count
- 1
- Preferred Name
- Sipaucin c
- Name En
- Pubchem Id
- 11100632
- Smiles Canonical
- CC(=O)OCC1(CCC2C1(O2)C)C3CC(=CC3=O)C(C)(COC(=O)C)O
- Molecular Formula
- C19H26O7
- Molecular Weight
- 366.4100
- Inchikey
- LTORKLXEGAHTJM-OHAFEYBFSA-N
- Inchi
- InChI=1S/C19H26O7/c1-11(20)24-9-17(3,23)13-7-14(15(22)8-13)19(10-25-12(2)21)6-5-16-18(19,4)26-16/h8,14,16,23H,5-7,9-10H2,1-4H3/t14-,16+,17?,18+,19+/m1/s1
- Isomeric Smiles
- CC(=O)OC[C@@]1(CC[C@H]2[C@@]1(O2)C)[C@@H]3CC(=CC3=O)C(C)(COC(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3167
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sipaucin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sipaucin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sipaucin c
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044122
Npass
NPC210443
Tcmid
19947
Pub Chem
11100632
Tcmbank
TCMBANKIN037613
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H26O7/c1-11(20)24-9-17(3,23)13-7-14(15(22)8-13)19(10-25-12(2)21)6-5-16-18(19,4)26-16/h8,14,16,23H,5-7,9-10H2,1-4H3/t14-,16+,17?,18+,19+/m1/s1
Mol Wt
366.4100000000001
Smiles
CC(=O)OCC1(CCC2C1(O2)C)C3CC(=CC3=O)C(C)(COC(=O)C)O
Mol Log P
1.3167
In Ch Ikey
LTORKLXEGAHTJM-OHAFEYBFSA-N
Mol2 Path
/TCM_database/2007_3d_all/19963.mol2
Reference
3376
Num Hdonors
1
Drug Likeness
0.558
Num Hacceptors
7
Isomeric Smiles
CC(=O)OC[C@@]1(CC[C@H]2[C@@]1(O2)C)[C@@H]3CC(=CC3=O)C(C)(COC(=O)C)O
Canonical Smiles
CC(=O)OCC1(CCC2C1(O2)C)C3CC(=CC3=O)C(C)(COC(=O)C)O
Molecular Weight
366.4 g/mol
Molecular Formula
C19H26O7
Molecular Formula
C19H26O7
Num Rotatable Bonds
6