Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26883
- Core Entity Id
- 33073
- Source Entity Count
- 1
- Preferred Name
- Mussaenosidicacid
- Name En
- Pubchem Id
- 21633105
- Smiles Canonical
- CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
- Molecular Formula
- C16H24O10
- Molecular Weight
- 376.3580
- Inchikey
- VLCHQFXSBHIBRV-NJPMDSMTSA-N
- Inchi
- InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
- Isomeric Smiles
- C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.0951
- Num H Donors
- 6
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Mussaenosidic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Mussaenosidicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Mussaenosidicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Mussaenosidicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
mussaenosidicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
82451-22-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
82451-22-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734297
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734297
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167726
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:167726
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3426657
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3426657
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701345616
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701345616
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12580
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12580
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000766
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000766
Role
alias
Source
HERB_v2
Preferred
No
Name
Mussaenosidic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Mussaenosidic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2636258
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2636258
Role
alias
Source
HERB_v2
Preferred
No
Name
mussaenosidic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Mussaenosidic acid(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid82451-22-7AKOS040734297CHEBI:167726CHEMBL3426657DTXSID701345616HY-N12580MEGxp0_000766SCHEMBL2636258
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036032
Npass
NPC217922
Tcmid
1512632853
Sym Map
SMIT16790
Pub Chem
21633105
Tcmbank
TCMBANKIN033489
Etcm Ingredient
Mussaenosidic acid
Itcmdb Generated
ITX-INGREDIENT-4EE6FAD7AD3B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H24O10/c1-16(23)3-2-6-7(13(21)22)5-24-14(9(6)16)26-15-12(20)11(19)10(18)8(4-17)25-15/h5-6,8-12,14-15,17-20,23H,2-4H2,1H3,(H,21,22)/t6-,8-,9-,10-,11+,12-,14+,15+,16+/m1/s1
Mol Wt
376.3580000000001
Smiles
CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Mol Log P
-2.095099999999998
Version
v1,v2
In Ch Ikey
VLCHQFXSBHIBRV-NJPMDSMTSA-N
Suppress
0
Num Hdonors
6
Drug Likeness
0.32
Num Hacceptors
9
Isomeric Smiles
C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
Canonical Smiles
CC1(CCC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O
Herb Alias Names
Mussaenosidic acid82451-22-7(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acidMEGxp0_000766SCHEMBL2636258CHEMBL3426657CHEBI:167726DTXSID701345616HY-N12580AKOS040734297
Molecular Weight
376.140
Molecular Weight
376.36 g/mol
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Molecular Formula
C16H24O10
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.320