IngredientID 26359

Methyl protodiosgenin tetraglycoside

C58H96O26

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 26359
Core Entity Id: 32489
Source Entity Count: 1
Preferred Name: Methyl protodiosgenin tetraglycoside
Name En
Pubchem Id: 11968769
Smiles Canonical: CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC
Molecular Formula: C58H96O26
Molecular Weight: 1209.3800
Inchikey: QOMDDBWJPPDIMF-ZIMFZOFTSA-N
Inchi: InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22?,23?,24-,25-,26-,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+,56?,57?,58?/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@@H]([C@@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8C(C(O9)(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)C)C)C)CO)C)O)O)O
Cas Id
Ob Score
Mol Logp: -2.4738
Num H Donors: 14
Num H Acceptors: 26
Num Rotatable Bonds: 17
Drug Likeness: 0.0670
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Methyl protodiosgenin tetraglycoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Methyl protodiosgenin tetraglycoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl protodiosgenin tetraglycoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl protodiosgenin tetraglycoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

棕榈皮

Role

TCM_name

Source

TCMBank

Preferred

Name

ZONG LV PI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Fortune WindmiIIpaIm

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Methyl proto-pb

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

methyl proto-pb

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

棕榈皮ZONG LV PIFortune WindmiIIpaImMethyl proto-pb

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN035400HBIN035403

Npass

NPC155637

Tcmid

14691

Tcm Id

23324

Pub Chem

11968769101612417

Tcmbank

TCMBANKIN024087TCMBANKIN060356TCMBANKIN011473

Etcm Ingredient

Methyl protodiosgenin tetraglycoside

Itcmdb Generated

ITX-INGREDIENT-ABE5EDD1D033ITX-INGREDIENT-C02E37509557

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C58H96O26/c1-22(21-74-51-43(68)41(66)38(63)33(19-59)79-51)11-16-58(73-8)23(2)35-32(84-58)18-31-29-10-9-27-17-28(12-14-56(27,6)30(29)13-15-57(31,35)7)78-55-50(83-53-45(70)40(65)37(62)25(4)76-53)47(72)49(34(20-60)80-55)82-54-46(71)42(67)48(26(5)77-54)81-52-44(69)39(64)36(61)24(3)75-52/h9,22-26,28-55,59-72H,10-21H2,1-8H3/t22?,23?,24-,25-,26-,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+,56?,57?,58?/m0/s1

Mol Wt

1209.379999999999

Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC[C@]1([H])(C([H])([H])[H])[C@](C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)(OC([H])([H])[H])O[C@] ([H])(C([H])([H])[C@]3([H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]5([H])[C@]3([H])C([H])([H])C([H])=C(C([H])([H])[C@@]([H])(O[C@@]6([H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@ ]([H])(O[H])[C@]([H])(C([H])([H])[H])O7)[C@@]([H])(O[H])[C@]([H])(O[C@@]8([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]9([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H ])O9)[C@]([H])(C([H])([H])[H])O8)[C@@]([H])(C([H])([H])O[H])O6)C([H])([H])C%10([H])[H])[C@@]5%10C([H])([H])[H])[C@@]14[H]

Mol Log P

-2.473799999999984

In Ch Ikey

QOMDDBWJPPDIMF-ZIMFZOFTSA-N

Tcm Name

棕榈皮

Tcm Name2

ZONG LV PI

Mol2 Path

/TCM_database/2003_3d_all/5831.mol2

Reference

1519

Num Hdonors

Tcm Name En

Fortune WindmiIIpaIm

Drug Likeness

0.067

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@@H]([C@@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC5CCC6(C7CCC8(C(C7CC=C6C5)CC9C8C(C(O9)(CCC(C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC)C)C)C)CO)C)O)O)O

Canonical Smiles

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)C)O)O)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)OC

Molecular Weight

1208.620

Molecular Weight

1209.4 g/mol

Molecular Formula

C58H96O26

Molecular Formula

C58H96O26

Molecular Formula

C58H96O26

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.067