IngredientID 13704

Capilliposide b

C58H96O24

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13704
Core Entity Id: 18403
Source Entity Count: 1
Preferred Name: Capilliposide b
Name En
Pubchem Id: 70680256
Smiles Canonical: CCCCCC(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C
Molecular Formula: C58H96O24
Molecular Weight: 1177.3820
Inchikey: QFCPRKADRIVFOU-CGWAXLKRSA-N
Inchi: InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,54+,55-,56+,57+,58-/m1/s1
Isomeric Smiles: CCCCCC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@H]3O)C)O)(C)C
Cas Id
Ob Score
Mol Logp: -0.6521
Num H Donors: 13
Num H Acceptors: 24
Num Rotatable Bonds: 15
Drug Likeness: 0.0550
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Capilliposide B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Capilliposide B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Capilliposide b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Capilliposide b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

细梗香草

Role

TCM_name

Source

TCMBank

Preferred

Name

XI GENG XIANG CAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

Hairydtalk Loosestrife

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(3beta,16alpha,22alpha)-3-((beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranosyl)oxy)-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate

Role

alias

Source

itcmdb_public

Preferred

Name

(3beta,16alpha,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate

Role

alias

Source

HERB_v2

Preferred

Name

22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyl-(1->2))-alpha-L-arabinopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

897936-99-1

Role

alias

Source

itcmdb_public

Preferred

Name

897936-99-1

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65574

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:65574

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134030

Role

alias

Source

itcmdb_public

Preferred

Name

Q27134030

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

细梗香草XI GENG XIANG CAOHairydtalk Loosestrife(3beta,16alpha,22alpha)-3-((beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranosyl)oxy)-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate(3beta,16alpha,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyl-(1->2))-alpha-L-arabinopyranoside22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside897936-99-1CHEBI:65574Q27134030

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019665

Tcmid

3126

Pub Chem

70680256

Tcmbank

TCMBANKIN037731

Etcm Ingredient

Capilliposide B

Itcmdb Generated

ITX-INGREDIENT-176EA8282524

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C58H96O24/c1-9-10-11-12-36(63)78-35-21-52(2,3)19-32-57-18-14-31-54(6)16-15-34(53(4,5)30(54)13-17-55(31,7)56(57,8)20-33(62)58(32,35)51(72)82-57)79-49-45(81-48-44(71)41(68)38(65)27(22-59)75-48)40(67)29(25-74-49)77-50-46(42(69)39(66)28(23-60)76-50)80-47-43(70)37(64)26(61)24-73-47/h26-35,37-51,59-62,64-72H,9-25H2,1-8H3/t26-,27-,28-,29+,30+,31-,32+,33-,34+,35+,37+,38-,39-,40+,41+,42+,43-,44-,45-,46-,47+,48+,49+,50+,51-,54+,55-,56+,57+,58-/m1/s1

Mol Wt

1177.382000000001

Mol Log P

-0.6520999999999879

In Ch Ikey

QFCPRKADRIVFOU-CGWAXLKRSA-N

Tcm Name

细梗香草

Tcm Name2

XI GENG XIANG CAO

Mol2 Path

/TCM_database/2007_3d_all/03126.mol2

Reference

2175

Num Hdonors

Tcm Name En

Hairydtalk Loosestrife

Drug Likeness

0.055

Num Hacceptors

Isomeric Smiles

CCCCCC(=O)O[C@H]1CC(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)O[C@H]3O)C)O)(C)C

Canonical Smiles

CCCCCC(=O)OC1CC(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(CO7)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)OC3O)C)O)(C)C

Herb Alias Names

CHEBI:65574(3beta,16alpha,22alpha)-3-{[beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside(3beta,16alpha,22alpha)-3-((beta-D-glucopyranosyl-(1->2)-(beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4))-alpha-L-arabinopyranosyl)oxy)-16,28-dihydroxy-13,28-epoxyoleanan-22-yl hexanoate22-caproylanagalligenin A-3-O-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-(beta-D-glucopyranosyl-(1->2))-alpha-L-arabinopyranosideQ27134030897936-99-1

Molecular Weight

1176.630

Molecular Weight

1177.4 g/mol

Molecular Formula

C58H96O24

Molecular Formula

C58H96O24

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.275

Quantitative Estimate Of Drug Likeness（Qed）

0.055