ITCMDBv1
IngredientID 20162

Ginsenoside

C30H52O2

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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20162
Core Entity Id
25590
Source Entity Count
1
Preferred Name
Ginsenoside
Name En
Pubchem Id
3086007
Smiles Canonical
CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
Molecular Formula
C30H52O2
Molecular Weight
444.7440
Inchikey
NLHQJXWYMZLQJY-SWIZOJJJSA-N
Inchi
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1
Isomeric Smiles
CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
Cas Id
Ob Score
Mol Logp
7.5298
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
4
Drug Likeness
0.4400
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Ginsenoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ginsenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ginsenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3K198YD54P
Role
alias
Source
itcmdb_public
Preferred
No
Name
3K198YD54P
Role
alias
Source
HERB_v2
Preferred
No
Name
74749-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
74749-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ginsenosides
Role
alias
Source
HERB_v2
Preferred
No
Name
Ginsenosides
Role
alias
Source
itcmdb_public
Preferred
No
Name
Panaxosides
Role
alias
Source
HERB_v2
Preferred
No
Name
Panaxosides
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sanchinosides
Role
alias
Source
HERB_v2
Preferred
No
Name
Sanchinosides
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3K198YD54P
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3K198YD54P
Role
alias
Source
HERB_v2
Preferred
No
Name
panaxoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
panaxoside
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-7-ol(3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol3K198YD54P74749-74-9GinsenosidesPanaxosidesSanchinosidesUNII-3K198YD54Ppanaxoside

Cross References

Trusted external identifiers retained for this final record.

Cas
74749-74-9
Herb
HBIN027694
Npass
NPC275618
Tcmid
2390024276
Sym Map
SMIT02068
Tcm Id
24714
Pub Chem
3086007

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H52O2/c1-20(2)10-9-16-30(8,32)22-13-18-28(6)21(22)11-12-24-27(5)17-15-25(31)26(3,4)23(27)14-19-29(24,28)7/h10,21-25,31-32H,9,11-19H2,1-8H3/t21?,22-,23-,24+,25-,27-,28+,29+,30?/m0/s1
Mol Wt
444.7440000000003
Mol Log P
7.529800000000011
Version
v1,v2
In Ch Ikey
NLHQJXWYMZLQJY-SWIZOJJJSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.44
Num Hacceptors
2
Isomeric Smiles
CC(=CCCC(C)([C@H]1CC[C@@]2(C1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)O)C
Molecule Weight
444.82
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1CCC3C2(CCC4C3(CCC(C4(C)C)O)C)C)C)O)C
Herb Alias Names
GinsenosidesPanaxosides74749-74-9UNII-3K198YD54P3K198YD54P(3S,5R,8R,9R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-olSanchinosidespanaxoside(1S,3aR,3bR,5aR,7S,9aR,9bR)-1-(2-hydroxy-6-methylhept-5-en-2-yl)-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta(a)phenanthren-7-ol
Molecular Formula
C30H52O2
Num Rotatable Bonds
4