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
- 33451
- Core Entity Id
- 40373
- Source Entity Count
- 1
- Preferred Name
- Sisalagenone
- Name En
- Pubchem Id
- 5321340
- Smiles Canonical
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
- Molecular Formula
- C27H40O4
- Molecular Weight
- 428.6130
- Inchikey
- GQJDMLOYAFRRDZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3
- Isomeric Smiles
- CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
- Cas Id
- Ob Score
- Mol Logp
- 5.1810
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sisalagenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sisalagenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sisalagenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
sisalagenone
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044146
Npass
NPC12846
Tcmid
19962
Pub Chem
5321340
Tcmbank
TCMBANKIN020136
Etcm Ingredient
Sisalagenone
Itcmdb Generated
ITX-INGREDIENT-E0FB05EE9F74
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3
Mol Wt
428.6130000000003
Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Mol Log P
5.181000000000005
In Ch Ikey
GQJDMLOYAFRRDZ-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.533
Num Hacceptors
4
Isomeric Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Canonical Smiles
CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1
Molecular Weight
428.290
Molecular Formula
C27H40O4
Molecular Formula
C27H40O4
Molecular Formula
C27H40O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.369
Quantitative Estimate Of Drug Likeness（Qed）
0.533