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
- 31988
- Core Entity Id
- 38744
- Source Entity Count
- 1
- Preferred Name
- Rollicosin
- Name En
- Pubchem Id
- 10318589
- Smiles Canonical
- CC1C=C(C(=O)O1)CC(CCCCCCCCCCC(C2CCC(=O)O2)O)O
- Molecular Formula
- C22H36O6
- Molecular Weight
- 396.5240
- Inchikey
- QCRUDDMRGHFGNR-MTFMMBMASA-N
- Inchi
- InChI=1S/C22H36O6/c1-16-14-17(22(26)27-16)15-18(23)10-8-6-4-2-3-5-7-9-11-19(24)20-12-13-21(25)28-20/h14,16,18-20,23-24H,2-13,15H2,1H3/t16-,18+,19+,20+/m0/s1
- Isomeric Smiles
- C[C@H]1C=C(C(=O)O1)C[C@@H](CCCCCCCCCC[C@H]([C@H]2CCC(=O)O2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5766
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rollicosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rollicosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rollicosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
年至罗琳
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NIAN ZHI LUO LIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mucosa Rollinia*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R)-5-oxooxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
499238-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
499238-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461611
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL461611
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC742040
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC742040
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
年至罗琳NIAN ZHI LUO LINMucosa Rollinia*(2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R)-5-oxooxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one499238-51-6CHEMBL461611NSC742040
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042393
Npass
NPC112685
Tcmid
18882
Pub Chem
10318589
Tcmbank
TCMBANKIN042732
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H36O6/c1-16-14-17(22(26)27-16)15-18(23)10-8-6-4-2-3-5-7-9-11-19(24)20-12-13-21(25)28-20/h14,16,18-20,23-24H,2-13,15H2,1H3/t16-,18+,19+,20+/m0/s1
Mol Wt
396.5240000000001
Mol Log P
3.576600000000004
In Ch Ikey
QCRUDDMRGHFGNR-MTFMMBMASA-N
Tcm Name
年至罗琳
Tcm Name2
NIAN ZHI LUO LIN
Mol2 Path
/TCM_database/2007_3d_all/18897.mol2
Reference
4679
Num Hdonors
2
Tcm Name En
Mucosa Rollinia*
Drug Likeness
0.344
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C=C(C(=O)O1)C[C@@H](CCCCCCCCCC[C@H]([C@H]2CCC(=O)O2)O)O
Canonical Smiles
CC1C=C(C(=O)O1)CC(CCCCCCCCCCC(C2CCC(=O)O2)O)O
Herb Alias Names
(2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R)-5-oxooxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one(2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R)-5-oxooxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-oneCHEMBL461611NSC742040NSC-742040499238-51-6
Molecular Weight
396.5 g/mol
Molecular Formula
C22H36O6
Num Rotatable Bonds
14