ITCMDBv1
IngredientID 15176

Corchoionoside c

C19H30O8

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
15176
Core Entity Id
20034
Source Entity Count
1
Preferred Name
Corchoionoside c
Name En
Pubchem Id
10317980
Smiles Canonical
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Molecular Formula
C19H30O8
Molecular Weight
386.4410
Inchikey
SWYRVCGNMNAFEK-PUVRWCMWSA-N
Inchi
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Cas Id
Ob Score
Mol Logp
-0.5760
Num H Donors
5
Num H Acceptors
8
Num Rotatable Bonds
5
Drug Likeness
0.3960
Polar Surface Area
137.0000
Molecular Volume
262.0000
Alogp
0.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Corchoionoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Corchoionoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Corchoionoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
corchoionoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
老鼠瓜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LAO SHU GUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Caper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9S)-Roseoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6S,9S)-Roseoside
Role
alias
Source
HERB_v2
Preferred
No
Name
185414-25-9
Role
alias
Source
HERB_v2
Preferred
No
Name
185414-25-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761526
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761526
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL444196
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL444196
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48703
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-48703
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316706
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101316706
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N3622
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3622
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

老鼠瓜LAO SHU GUACommon Caper(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one(6S,9S)-Roseoside185414-25-9AKOS040761526CHEMBL444196DA-48703DTXSID101316706HY-N3622

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021440
Npass
NPC147155
Tcmid
4035
Pub Chem
10317980
Tcmbank
TCMBANKIN037729
Etcm Ingredient
corchoionoside C
Itcmdb Generated
ITX-INGREDIENT-00205C3B0116ITX-INGREDIENT-8F1F9C21763B

Attributes

Merged source attributes and domain-specific metadata.

Alog P
0
In Ch I
InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19+/m0/s1
Mol Wt
386.4410000000001
37 Flag
37
C Count
19
Mol Log P
-0.5759999999999996
N Count
0
O Count
8
P Count
0
S Count
0
In Ch Ikey
SWYRVCGNMNAFEK-PUVRWCMWSA-N
Tcm Name
老鼠瓜
Tcm Name2
LAO SHU GUA
Mol2 Path
/TCM_database/2007_3d_all/04035.mol2
Reference
1998, 4477
Num Hdonors
5
Tcm Name En
Common Caper
Num H Donors
5
Drug Likeness
0.396
Num Hacceptors
8
Isomeric Smiles
CC1=CC(=O)CC([C@]1(/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C
Num H Acceptors
8
Canonical Smiles
CC1=CC(=O)CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C
Herb Alias Names
185414-25-9(6S,9S)-Roseoside(4S)-4-hydroxy-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one6S,9S-ROSEOSIDECHEMBL444196DTXSID101316706HY-N3622AKOS040761526DA-48703
Molecular Weight
386.190
Molecular Volume
262
Molecular Weight
386
Molecular Formula
C19H30O8
Molecular Formula
C19H30O8
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
137
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.396