ITCMDBv1
IngredientID 28003

Notoginsenoside r6

C48H82O19

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28003
Core Entity Id
34311
Source Entity Count
1
Preferred Name
Notoginsenoside r6
Name En
Pubchem Id
101170141
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C @@]5(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
Molecular Formula
C48H82O19
Molecular Weight
963.1650
Inchikey
YPUHYSBFIMWSEC-JODPPCSYSA-N
Inchi
InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,45+,46+,47+,48-/m0/s1
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Cas Id
Ob Score
4.7028
Mol Logp
-1.0560
Num H Donors
13
Num H Acceptors
19
Num Rotatable Bonds
13
Drug Likeness
0.0770
Polar Surface Area
318.0000
Molecular Volume
665.0000
Alogp
-1.0000

Names

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

Name
Notoginsenoside R6
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Notoginsenoside R6
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Notoginsenoside r6
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notoginsenoside r6
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
notoginsenoside R6
Role
preferred
Source
TCMBank
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Panax notoginseng
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
87741-78-4
Role
alias
Source
HERB_v2
Preferred
No
Name
87741-78-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230943
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230943
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901315857
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901315857
Role
alias
Source
itcmdb_public
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.化瘀止血药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
stasis-resolving hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

三七Panax notoginseng87741-78-4CHEBI:230943DTXSID9013158577.止血药(25-26)hemostatic medicinal2.化瘀止血药(5-5)stasis-resolving hemostatic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037448
Npass
NPC269097
Tcmid
15831
Tcmsp
MOL005374MOL012854
Sym Map
SMIT07147SMIT16947
Pub Chem
10117014173157231
Tcmbank
TCMBANKIN022555
Etcm Ingredient
Notoginsenoside R6
Itcmdb Generated
ITX-INGREDIENT-A12DCA5EDC11ITX-INGREDIENT-CC7B51AA09BA

Attributes

Merged source attributes and domain-specific metadata.

Alog P
-1
In Ch I
InChI=1S/C48H82O19/c1-21(2)10-9-13-48(8,67-43-39(61)36(58)33(55)27(66-43)20-62-41-37(59)34(56)31(53)25(18-49)64-41)22-11-15-46(6)30(22)23(51)16-28-45(5)14-12-29(52)44(3,4)40(45)24(17-47(28,46)7)63-42-38(60)35(57)32(54)26(19-50)65-42/h10,22-43,49-61H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43-,45+,46+,47+,48-/m0/s1
Mol Wt
963.1650000000009
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[C@@]([H])(O[H])[C@]([H])([C@@]([H])([C@@](O[C@]2([H])O[C@]([H])(C([H])([H])O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@] ([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])[C @@]5(C([H])([H])[H])C([H])([H])[C@@]6([H])O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]6([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])O[H]
37 Flag
37
C Count
48
Mol Log P
-1.055999999999991
N Count
0
O Count
19
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
YPUHYSBFIMWSEC-JODPPCSYSA-N
Ob Score
4.7028377974.703
Suppress
1
Tcm Name
三七
Mol2 Path
/TCM_database/7.止血药(25-26)/2.化瘀止血药(5-5)/三七/structure/notoginsenoside R6.mol2
Num Hdonors
13
Tcm Name En
Panax notoginseng
Level1 Name
7.止血药(25-26)
Level2 Name
2.化瘀止血药(5-5)
Num H Donors
13
Drug Likeness
0.077
Num Hacceptors
19
Level1 Name En
hemostatic medicinal
Level2 Name En
stasis-resolving hemostatic medicinal
Isomeric Smiles
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
Molecule Weight
963.3
Num H Acceptors
19
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
Herb Alias Names
87741-78-4CHEBI:230943DTXSID901315857
Molecular Weight
962.550
Molecular Volume
665
Molecular Weight
963
Molecular Formula
C48H82O19
Molecular Formula
C48H82O19
Molecular Formula
C48H82O19
Num Rotatable Bonds
13
Link Ingredient Id
7147.0
Num Rotatable Bonds
13
Molecular Polar Surface Area
318
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.077