IngredientID 20888

Gypenoside i

C60H102O27

Relationship Network

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 20888
Core Entity Id: 26398
Source Entity Count: 1
Preferred Name: Gypenoside i
Name En
Pubchem Id: 92132407
Smiles Canonical: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O
Molecular Formula: C60H102O27
Molecular Weight: 1255.4490
Inchikey: VNUGYONVKHBAOG-BDLATJNDSA-N
Inchi: InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31(84-55)23-78-51-46(74)41(69)36(64)25(3)80-51/h11,25-55,61-77H,10,12-23H2,1-9H3/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: C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6C(C)(CCC=C(C)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)O)O)O)O)O)O)C)O)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O
Cas Id: 85889-20-9
Ob Score: 7.3570
Mol Logp: -3.3508
Num H Donors: 17
Num H Acceptors: 27
Num Rotatable Bonds: 18
Drug Likeness: 0.0470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Gypenoside I

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Gypenoside I

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Gypenoside I

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Gypenoside i

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Gypenoside i

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

W-203956

Role

alias

Source

HERB_v2

Preferred

Name

W-203956

Role

alias

Source

itcmdb_public

Preferred

Name

gypenoside i

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

W-203956

Cross References

Trusted external identifiers retained for this final record.

Cas

85889-20-9

Herb

HBIN028610

Tcmid

9123

Tcmsp

MOL009889

Sym Map

SMIT10969

Pub Chem

92132407

Tcmbank

TCMBANKIN012765

Etcm Ingredient

Gypenoside I

Itcmdb Generated

ITX-INGREDIENT-F031127EA839

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C60H102O27/c1-24(2)11-10-15-60(9,87-54-49(77)44(72)39(67)30(83-54)22-79-52-47(75)42(70)37(65)28(20-61)81-52)26-12-17-59(8)35(26)27(63)19-33-57(6)16-14-34(56(4,5)32(57)13-18-58(33,59)7)85-55-50(86-53-48(76)43(71)38(66)29(21-62)82-53)45(73)40(68)31(84-55)23-78-51-46(74)41(69)36(64)25(3)80-51/h11,25-55,61-77H,10,12-23H2,1-9H3/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

1255.449000000001

Cas Id

85889-20-9

Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O

Mol Log P

-3.350799999999996

Version

v1,v2

In Ch Ikey

VNUGYONVKHBAOG-BDLATJNDSA-N

Ob Score

7.3577.3570718937.357072

Suppress

Num Hdonors

Drug Likeness

0.047

Num Hacceptors

Isomeric Smiles

C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H](C([C@@H](O2)O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4C[C@H]([C@H]6[C@]5(CC[C@@H]6C(C)(CCC=C(C)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)O)O)O)O)O)O)C)O)C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O

Molecule Weight

1255.62

Canonical Smiles

CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC(C6C5(CCC6C(C)(CCC=C(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C)O)C)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)O

Herb Alias Names

W-203956

Molecular Weight

1254.660

Molecular Weight

1255.44

Molecular Formula

C60H102O27

Molecular Formula

C60H102O27

Molecular Formula

C60H102O27

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.006

Quantitative Estimate Of Drug Likeness（Qed）

0.047