Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22549
- Core Entity Id
- 28248
- Source Entity Count
- 1
- Preferred Name
- Isodesacetyluvaricin
- Name En
- Pubchem Id
- 44591854
- Smiles Canonical
- CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O
- Molecular Formula
- C37H66O6
- Molecular Weight
- 606.9290
- Inchikey
- URLVCROWVOSNPT-JOZNLICQSA-N
- Inchi
- InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1
- Isomeric Smiles
- CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@H](OC3=O)C)O)O
- Cas Id
- Ob Score
- 28.1570
- Mol Logp
- 8.8871
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 25
- Drug Likeness
- 0.0800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isodesacetyluvaricin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isodesacetyluvaricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isodesacetyluvaricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isodesacetyluvaricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isodesacetyluvaricin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isodesacetyluvaricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2R)-4-((13R)-13-hydroxy-13-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
136033-39-1
Role
alias
Source
HERB_v2
Preferred
No
Name
136033-39-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484529
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL484529
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL484529
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL484529
Role
alias
Source
TCMBank
Preferred
No
Name
Isodesacetyluvaricin
Role
alias
Source
SymMap_v2
Preferred
No
Name
isodesacetyluvaricin
Role
alias
Source
TCMBank
Preferred
No
Name
Desacetyluvaricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
desacetyluvaricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(5H)-Puranone, 3-(13-hydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-{13-Hydroxy-13-[5''-(1-hydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one(Desacetyluvaricin)
Role
alias
Source
HERB_v2
Preferred
No
Name
98767-45-4
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50094725
Role
alias
Source
itcmdb_public
Preferred
No
Name
BULLANIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL145449
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10913091
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11961385
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R)-4-((13R)-13-hydroxy-13-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one136033-39-1CHEMBL484529Desacetyluvaricin(2S)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one2(5H)-Puranone, 3-(13-hydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-3-{13-Hydroxy-13-[5''-(1-hydroxy-undecyl)-octahydro-[2,2'']bifuranyl-5-yl]-tridecyl}-5-methyl-5H-furan-2-one(Desacetyluvaricin)98767-45-4BDBM50094725BULLANINCHEMBL145449DTXSID10913091SCHEMBL11961385
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030660HBIN023436
Npass
NPC39167NPC292809
Tcmid
113725239
Tcmsp
MOL003388
Sym Map
SMIT01224
Pub Chem
44591854127149
Tcmbank
TCMBANKIN047329TCMBANKIN046729
Etcm Ingredient
IsodesacetyluvaricinDesacetyluvaricin
Itcmdb Generated
ITX-INGREDIENT-D8E9D8A1D032ITX-INGREDIENT-29025ED7D7B8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H66O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h28-29,31-36,38-39H,3-27H2,1-2H3/t29-,31+,32-,33-,34-,35-,36-/m1/s1
Mol Wt
606.9290000000008
Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O
Mol Log P
8.887100000000002
Version
v1,v2
In Ch Ikey
URLVCROWVOSNPT-JOZNLICQSA-N
Ob Score
28.15728.1572346528.157235
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/4396.mol2
Reference
1027108211711200
Num Hdonors
2
Drug Likeness
0.08
Num Hacceptors
6
Isomeric Smiles
CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@H](OC3=O)C)O)O
Molecule Weight
396.58
Canonical Smiles
CCCCCCCCCCC(C1CCC(O1)C2CCC(O2)C(CCCCCCCCCCCCC3=CC(OC3=O)C)O)O
Herb Alias Names
(2R)-4-((13R)-13-hydroxy-13-((2R,5R)-5-((2R,5R)-5-((1S)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one(2R)-4-[(13R)-13-hydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-oneCHEMBL484529136033-39-1
Molecular Weight
606.490
Molecular Weight
606.9 g/mol
Molecule Formula
C37H66O6
Molecular Formula
C37H66O6
Molecular Formula
C37H66O6
Molecular Formula
C37H66O6
Num Rotatable Bonds
25
Fda Maximum Daily Dose (Fdamdd)
0.191
Quantitative Estimate Of Drug Likeness（Qed）
0.096