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
- 30364
- Core Entity Id
- 36936
- Source Entity Count
- 1
- Preferred Name
- Polygodial acetal
- Name En
- Pubchem Id
- 10333888
- Smiles Canonical
- CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
- Molecular Formula
- C17H28O3
- Molecular Weight
- 280.4080
- Inchikey
- HYRVHIVQEKPZTE-SVZOTFJBSA-N
- Inchi
- InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1
- Isomeric Smiles
- C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.7405
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Polygodial acetal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Polygodial acetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Polygodial acetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
polygodial acetal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040427
Npass
NPC43932
Tcmid
17627
Pub Chem
10333888
Tcmbank
TCMBANKIN046264
Etcm Ingredient
Polygodial acetal
Itcmdb Generated
ITX-INGREDIENT-249DFB9C0272
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H28O3/c1-16(2)9-6-10-17(3)12(16)8-7-11-13(17)15(19-5)20-14(11)18-4/h7,12-15H,6,8-10H2,1-5H3/t12-,13+,14-,15+,17-/m0/s1
Mol Wt
280.408
Smiles
CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
Mol Log P
3.740500000000003
In Ch Ikey
HYRVHIVQEKPZTE-SVZOTFJBSA-N
Mol2 Path
/TCM_database/2007_3d_all/17641.mol2
Reference
3274
Num Hdonors
0
Drug Likeness
0.721
Num Hacceptors
3
Isomeric Smiles
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](O[C@@H]3OC)OC)(C)C
Canonical Smiles
CC1(CCCC2(C1CC=C3C2C(OC3OC)OC)C)C
Molecular Weight
280.200
Molecular Formula
C17H28O3
Molecular Formula
C17H28O3
Molecular Formula
C17H28O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.200
Quantitative Estimate Of Drug Likeness（Qed）
0.721