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
- 29143
- Core Entity Id
- 35580
- Source Entity Count
- 1
- Preferred Name
- Parvifloracin
- Name En
- Pubchem Id
- 10371554
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Molecular Formula
- C35H62O8
- Molecular Weight
- 610.8730
- Inchikey
- FTBUPRVFMAYNFL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.0485
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 23
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parvifloracin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parvifloracin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
parvifloracin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
189747-98-6
Role
alias
Source
HERB_v2
Preferred
No
Name
189747-98-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
trilobalicin
Role
alias
Source
HERB_v2
Preferred
No
Name
trilobalicin
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
189747-98-64-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-onetrilobalicin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038878
Npass
NPC147199
Tcmid
16664
Pub Chem
10371554
Tcmbank
TCMBANKIN049090
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C35H62O8/c1-3-4-5-6-7-8-9-13-16-29(37)33-21-22-34(43-33)31(39)19-18-30(38)32-20-17-28(42-32)15-12-10-11-14-27(36)24-26-23-25(2)41-35(26)40/h23,25,27-34,36-39H,3-22,24H2,1-2H3
Mol Wt
610.8730000000007
Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Mol Log P
6.04850000000001
In Ch Ikey
FTBUPRVFMAYNFL-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16676.mol2
Reference
3730
Num Hdonors
4
Drug Likeness
0.081
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C(CCC(C2CCC(O2)CCCCCC(CC3=CC(OC3=O)C)O)O)O)O
Herb Alias Names
trilobalicin189747-98-64-[7-[5-[1,4-dihydroxy-4-[5-(1-hydroxyundecyl)oxolan-2-yl]butyl]oxolan-2-yl]-2-hydroxyheptyl]-2-methyl-2H-furan-5-one
Molecular Weight
610.9 g/mol
Molecular Formula
C35H62O8
Molecular Formula
C35H62O8
Num Rotatable Bonds
23