Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19894
- Core Entity Id
- 25292
- Source Entity Count
- 1
- Preferred Name
- Gardnerilin a
- Name En
- Pubchem Id
- 10508035
- Smiles Canonical
- CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O)O
- Molecular Formula
- C35H66O8
- Molecular Weight
- 614.9050
- Inchikey
- WXGBJURRRZPBDS-MOZMCZEASA-N
- Inchi
- InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1
- Isomeric Smiles
- CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.0157
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 29
- Drug Likeness
- 0.0440
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gardnerilin A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gardnerilin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gardnerilin A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gardnerilin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gardnerilin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gardnerilin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-4-[(2R)-2,6,13,14,17,18-Hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-4-[(2R)-2,6,13,14,17,18-Hexahydroxytriacontyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-uran-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-uran-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229126
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229126
Role
alias
Source
HERB_v2
Preferred
No
Name
Gardnerilin A
Role
alias
Source
TCMBank
Preferred
No
Name
Gardnerilin A
Role
alias
Source
SymMap_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-4-[(2R)-2,6,13,14,17,18-Hexahydroxytriacontyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-uran-5-oneCHEBI:229126
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027373
Npass
NPC113710
Tcmid
8231
Sym Map
SMIT15510
Pub Chem
10508035
Tcmbank
TCMBANKIN046294
Etcm Ingredient
Gardnerilin A
Itcmdb Generated
ITX-INGREDIENT-AFEE530F2C35
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C35H66O8/c1-3-4-5-6-7-8-9-10-11-15-21-31(38)33(40)23-24-34(41)32(39)22-16-13-12-14-18-29(36)19-17-20-30(37)26-28-25-27(2)43-35(28)42/h25,27,29-34,36-41H,3-24,26H2,1-2H3/t27-,29?,30+,31?,32?,33?,34?/m0/s1
Mol Wt
614.9050000000009
Smiles
CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O)O
Mol Log P
6.015700000000011
Version
v1,v2
In Ch Ikey
WXGBJURRRZPBDS-MOZMCZEASA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3254.mol2
Reference
774
Num Hdonors
6
Drug Likeness
0.044
Num Hacceptors
8
Isomeric Smiles
CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O)O)O)O
Canonical Smiles
CCCCCCCCCCCCC(C(CCC(C(CCCCCCC(CCCC(CC1=CC(OC1=O)C)O)O)O)O)O)O
Herb Alias Names
CHEBI:229126(2S)-4-[(2R)-2,6,13,14,17,18-Hexahydroxytriacontyl]-2-methyl-2H-furan-5-one(2S)-4-[(2R)-2,6,13,14,17,18-hexahydroxytriacontyl]-2-methyl-2H-uran-5-one
Molecular Weight
614.480
Molecular Weight
614.9 g/mol
Molecule Formula
C35H66O8
Molecular Formula
C35H66O8
Molecular Formula
C35H66O8
Molecular Formula
C35H66O8
Num Rotatable Bonds
29
Fda Maximum Daily Dose (Fdamdd)
0.504
Quantitative Estimate Of Drug Likeness（Qed）
0.050