ITCMDBv1
IngredientID 28001

Notoginsenosider4

C60H102O28

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 6Ingredient: 1Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
28001
Core Entity Id
34309
Source Entity Count
1
Preferred Name
Notoginsenosider4
Name En
Pubchem Id
5320225
Smiles Canonical
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)C
Molecular Formula
C60H102O28
Molecular Weight
1271.4480
Inchikey
RTUMUBQEOSTPHN-VEIIDDJFSA-N
Inchi
InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-49(78)44(73)40(69)31(85-54)23-80-52-47(76)43(72)39(68)30(84-52)22-79-51-46(75)41(70)36(65)27(19-61)81-51)25-11-16-59(7)35(25)26(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(45(74)38(67)29(21-63)83-55)87-53-48(77)42(71)37(66)28(20-62)82-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25?,26?,27-,28-,29-,30-,31-,32?,33?,34?,35?,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,57?,58?,59?,60?/m1/s1
Isomeric Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C
Cas Id
Ob Score
7.3450
Mol Logp
-4.3784
Num H Donors
18
Num H Acceptors
28
Num Rotatable Bonds
19
Drug Likeness
0.0430
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Notoginsenosider4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Notoginsenosider4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Notoginsenosider4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
notoginsenoside R4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
notoginsenosider4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSZ7O
Role
alias
Source
TCMBank
Preferred
No
Name
notoginsenoside r4
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

notoginsenoside R4AC1NSZ7O

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN037446
Npass
NPC291623
Tcmid
15830
Tcmsp
MOL007491MOL012852
Sym Map
SMIT00978SMIT13579
Pub Chem
5320225
Tcmbank
TCMBANKIN024983
Etcm Ingredient
notoginsenoside R4
Itcmdb Generated
ITX-INGREDIENT-12A913B728E7

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C60H102O28/c1-24(2)10-9-14-60(8,88-54-49(78)44(73)40(69)31(85-54)23-80-52-47(76)43(72)39(68)30(84-52)22-79-51-46(75)41(70)36(65)27(19-61)81-51)25-11-16-59(7)35(25)26(64)18-33-57(5)15-13-34(56(3,4)32(57)12-17-58(33,59)6)86-55-50(45(74)38(67)29(21-63)83-55)87-53-48(77)42(71)37(66)28(20-62)82-53/h10,25-55,61-78H,9,11-23H2,1-8H3/t25?,26?,27-,28-,29-,30-,31-,32?,33?,34?,35?,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,57?,58?,59?,60?/m1/s1
Mol Wt
1271.448000000001
Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)C
Mol Log P
-4.378399999999993
Version
v1,v2
In Ch Ikey
RTUMUBQEOSTPHN-VEIIDDJFSA-N
Ob Score
7.3457.3451555947.345156
Suppress
0
Num Hdonors
18
Drug Likeness
0.043
Num Hacceptors
28
Isomeric Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)C
Molecule Weight
1241.59
Canonical Smiles
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O)O)C
Molecular Weight
1226.630
Molecular Weight
1241.59
Molecule Formula
C59H100O27
Molecular Formula
C58H98O27
Molecular Formula
C59H100O27
Molecular Formula
C60H102O28
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.049