Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26862
- Core Entity Id
- 33050
- Source Entity Count
- 1
- Preferred Name
- Musaroside
- Name En
- Pubchem Id
- 145453480
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC)O
- Molecular Formula
- C30H44O10
- Molecular Weight
- 564.6720
- Inchikey
- TYVPUZUDLFQZOP-CROJTKMBSA-N
- Inchi
- InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2600
- Num H Donors
- 4
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2900
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Musaroside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Musaroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Musaroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Musaroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
musaroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(6-deoxy-3-o-methylhexopyranosyl)oxy]-12,14-dihydroxy-11-oxocard-20(22)-enolide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(6-deoxy-3-o-methylhexopyranosyl)oxy]-12,14-dihydroxy-11-oxocard-20(22)-enolide
Role
alias
Source
HERB_v2
Preferred
No
Name
465-97-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
465-97-4
Role
alias
Source
HERB_v2
Preferred
No
Name
C08875
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7029
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7029
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30963598
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30963598
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107417
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107417
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sarmutogenin 3-O-beta-D-digitaloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Sarmutogenin 3-O-beta-D-digitaloside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3-[(6-deoxy-3-o-methylhexopyranosyl)oxy]-12,14-dihydroxy-11-oxocard-20(22)-enolide465-97-4C08875CHEBI:7029DTXSID30963598Q27107417Sarmutogenin 3-O-beta-D-digitaloside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036006
Tcmid
15115
Sym Map
SMIT25543
Pub Chem
145453480441866
Tcmbank
TCMBANKIN003521
Etcm Ingredient
Musaroside
Itcmdb Generated
ITX-INGREDIENT-326C6FF2A4CBITX-INGREDIENT-961048D93ACD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H44O10/c1-14-22(32)25(37-4)24(34)27(39-14)40-17-7-9-28(2)16(12-17)5-6-19-21(28)23(33)26(35)29(3)18(8-10-30(19,29)36)15-11-20(31)38-13-15/h11,14,16-19,21-22,24-27,32,34-36H,5-10,12-13H2,1-4H3/t14-,16-,17+,18-,19-,21-,22+,24-,25+,26-,27+,28+,29+,30+/m1/s1
Mol Wt
564.6720000000004
Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC)O
Mol Log P
1.26
Version
v2
In Ch Ikey
TYVPUZUDLFQZOP-CROJTKMBSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.29
Num Hacceptors
10
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3C(=O)[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)OC)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C(=O)C(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC)O
Herb Alias Names
Sarmutogenin 3-O-beta-D-digitaloside3-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one465-97-4C08875CHEBI:7029DTXSID30963598Q271074173-[(6-deoxy-3-o-methylhexopyranosyl)oxy]-12,14-dihydroxy-11-oxocard-20(22)-enolide
Molecular Weight
564.290
Molecular Weight
564.7 g/mol
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Molecular Formula
C30H44O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.343