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
- 22189
- Core Entity Id
- 27846
- Source Entity Count
- 1
- Preferred Name
- Integrifonol a
- Name En
- Pubchem Id
- 10801997
- Smiles Canonical
- CC(=C)C1(CC2C(CCC(C2(C)O)O)(CC1O)C)O
- Molecular Formula
- C15H26O4
- Molecular Weight
- 270.3690
- Inchikey
- FKXMJDXYVBQZKU-ZAQNNHEOSA-N
- Inchi
- InChI=1S/C15H26O4/c1-9(2)15(19)7-10-13(3,8-12(15)17)6-5-11(16)14(10,4)18/h10-12,16-19H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15-/m1/s1
- Isomeric Smiles
- CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O)(C[C@H]1O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9765
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Integrifonol a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Integrifonol a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
integrifonol a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030211
Tcmid
11091
Pub Chem
10801997
Tcmbank
TCMBANKIN048441
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H26O4/c1-9(2)15(19)7-10-13(3,8-12(15)17)6-5-11(16)14(10,4)18/h10-12,16-19H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14+,15-/m1/s1
Mol Wt
270.369
Smiles
CC(=C)C1(CC2C(CCC(C2(C)O)O)(CC1O)C)O
Mol Log P
0.9764999999999999
In Ch Ikey
FKXMJDXYVBQZKU-ZAQNNHEOSA-N
Mol2 Path
/TCM_database/2007_3d_all/11094.mol2
Reference
3924
Num Hdonors
4
Drug Likeness
0.535
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@@]1(C[C@@H]2[C@](CC[C@@H]([C@@]2(C)O)O)(C[C@H]1O)C)O
Canonical Smiles
CC(=C)C1(CC2C(CCC(C2(C)O)O)(CC1O)C)O
Molecular Weight
270.36 g/mol
Molecular Formula
C15H26O4
Molecular Formula
C15H26O4
Num Rotatable Bonds
1