IngredientID 29457

Periplocoside e

C65H106O24

Relationship Network

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Herb: 2Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29457
Core Entity Id: 35927
Source Entity Count: 1
Preferred Name: Periplocoside e
Name En
Pubchem Id: 154497185
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
Molecular Formula: C65H106O24
Molecular Weight: 1271.5390
Inchikey: JRBMXUSQGKDVNO-POMNYOPYSA-N
Inchi: InChI=1S/C65H106O24/c1-31-53(68)59(74-15)60(82-38(8)66)61(80-31)86-56-34(4)78-51(27-46(56)72-13)84-54-32(2)76-50(25-44(54)70-11)83-55-33(3)77-52(26-45(55)71-12)85-57-36(6)87-64(29-48(57)73-14)30-75-47-28-49(79-35(5)58(47)88-89-64)81-37(7)65(69)23-20-43-41-17-16-39-24-40(67)18-21-62(39,9)42(41)19-22-63(43,65)10/h16,31-37,40-61,67-69H,17-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,37-,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56+,57+,58+,59+,60-,61+,62-,63-,64-,65+/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](O[C@@H](C[C@@H]2OC)O[C@@H]3[C@@H](O[C@@H](C[C@@H]3OC)O[C@H]4[C@H](O[C@@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@]6(C[C@H]5OC)CO[C@H]7C[C@H](O[C@H]([C@H]7OO6)C)O[C@@H](C)[C@@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@@H]9CC=C2[C@@]1(CC[C@H](C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
Cas Id: 116709-65-0
Ob Score: 10.5830
Mol Logp: 5.8598
Num H Donors: 3
Num H Acceptors: 24
Num Rotatable Bonds: 17
Drug Likeness: 0.0870
Polar Surface Area: 284.0000
Molecular Volume: 878.0000
Alogp: 3.0000

Names

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

Name

Periplocoside E

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Periplocoside E

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Periplocoside e

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Periplocoside e

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

periplocoside E

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

香加皮

Role

TCM_name

Source

TCMBank

Preferred

Name

XIANG JIA PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Chinese Silkvine Root-bark

Role

TCM_name_en

Source

TCMBank

Preferred

Name

116709-65-0

Role

alias

Source

HERB_v2

Preferred

Name

116709-65-0

Role

alias

Source

itcmdb_public

Preferred

Name

periplocoside e

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

香加皮XIANG JIA PIChinese Silkvine Root-bark116709-65-0

Cross References

Trusted external identifiers retained for this final record.

Cas

116709-65-0

Herb

HBIN039265

Tcmid

16935

Tcmsp

MOL005674

Sym Map

SMIT07398

Pub Chem

154497185

Tcmbank

TCMBANKIN036938

Etcm Ingredient

periplocoside E

Itcmdb Generated

ITX-INGREDIENT-A41166EF9AD3

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C65H106O24/c1-31-53(68)59(74-15)60(82-38(8)66)61(80-31)86-56-34(4)78-51(27-46(56)72-13)84-54-32(2)76-50(25-44(54)70-11)83-55-33(3)77-52(26-45(55)71-12)85-57-36(6)87-64(29-48(57)73-14)30-75-47-28-49(79-35(5)58(47)88-89-64)81-37(7)65(69)23-20-43-41-17-16-39-24-40(67)18-21-62(39,9)42(41)19-22-63(43,65)10/h16,31-37,40-61,67-69H,17-30H2,1-15H3/t31-,32-,33+,34-,35-,36+,37-,40+,41-,42-,43-,44-,45-,46-,47-,48+,49+,50+,51+,52+,53-,54+,55-,56+,57+,58+,59+,60-,61+,62-,63-,64-,65+/m0/s1

Mol Wt

1271.538999999999

Cas Id

116709-65-0

37 Flag

C Count

Mol Log P

5.85980000000002

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

JRBMXUSQGKDVNO-POMNYOPYSA-N

Ob Score

10.58310.58302910.58302934

Suppress

Tcm Name

香加皮

Tcm Name2

XIANG JIA PI

Mol2 Path

/TCM_database/2007_3d_all/16948.mol2

Reference

2498,3175, 3176

Num Hdonors

Tcm Name En

Chinese Silkvine Root-bark

Num H Donors

Drug Likeness

0.087

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@@H](O[C@@H](C[C@@H]2OC)O[C@@H]3[C@@H](O[C@@H](C[C@@H]3OC)O[C@H]4[C@H](O[C@@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@]6(C[C@H]5OC)CO[C@H]7C[C@H](O[C@H]([C@H]7OO6)C)O[C@@H](C)[C@@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@@H]9CC=C2[C@@]1(CC[C@H](C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O

Molecule Weight

1271.71

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O

Herb Alias Names

116709-65-0

Molecular Weight

1270.710

Molecular Volume

878

Molecular Weight

1257

Molecular Formula

C65H106O24

Molecular Formula

C65H106O24

Num Rotatable Bonds

Molecular Polar Surface Area

284

Fda Maximum Daily Dose (Fdamdd)

0.888

Quantitative Estimate Of Drug Likeness（Qed）

0.087