IngredientID 24375

Leontoside d

C59H96O27

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 24375
Core Entity Id: 30280
Source Entity Count: 1
Preferred Name: Leontoside d
Name En
Pubchem Id: 21633190
Smiles Canonical: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula: C59H96O27
Molecular Weight: 1237.3900
Inchikey: VQYKWDTZZCEBNL-HVDQNFNGSA-N
Inchi: InChI=1S/C59H96O27/c1-24-34(63)38(67)43(72)50(79-24)85-47-28(20-61)81-48(46(75)41(47)70)77-21-29-36(65)40(69)45(74)52(83-29)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)84-49-42(71)37(66)30(22-78-49)82-51-44(73)39(68)35(64)27(19-60)80-51/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -3.5720
Num H Donors: 16
Num H Acceptors: 27
Num Rotatable Bonds: 14
Drug Likeness: 0.0450
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Leontoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Leontoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

leontoside d

Role

preferred

Source

TCMBank

Preferred

Yes

Name

20830-84-6

Role

alias

Source

itcmdb_public

Preferred

Name

20830-84-6

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040760515

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS040760515

Role

alias

Source

HERB_v2

Preferred

Name

CS-0140162

Role

alias

Source

HERB_v2

Preferred

Name

CS-0140162

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64917

Role

alias

Source

itcmdb_public

Preferred

Name

DA-64917

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID001317894

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID001317894

Role

alias

Source

HERB_v2

Preferred

Name

FS-7219

Role

alias

Source

itcmdb_public

Preferred

Name

FS-7219

Role

alias

Source

HERB_v2

Preferred

Name

HY-N8116

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N8116

Role

alias

Source

HERB_v2

Preferred

Name

Leonloside D

Role

alias

Source

HERB_v2

Preferred

Name

LeonlosideD

Role

alias

Source

itcmdb_public

Preferred

Name

Hederagenin bisdesmosides; !pentaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-alpha-l-arabinopyranoside],28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hederagenin bisdesmosides; !pentaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-alpha-l-arabinopyranoside],28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

20830-84-6AKOS040760515CS-0140162DA-64917DTXSID001317894FS-7219HY-N8116Leonloside DLeonlosideDHederagenin bisdesmosides; !pentaglycosides,3-o-[beta-d-glucopyranosyl-(1→4)-alpha-l-arabinopyranoside],28-o-[alpha-l-rhamnopyranosyl-(1→4)-beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] ester

Cross References

Trusted external identifiers retained for this final record.

Cas

20830-84-6

Herb

HBIN032901HBIN028894

Tcmid

12639

Tcm Id

3823

Pub Chem

21633190

Tcmbank

TCMBANKIN046225TCMBANKIN001291

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C59H96O27/c1-24-34(63)38(67)43(72)50(79-24)85-47-28(20-61)81-48(46(75)41(47)70)77-21-29-36(65)40(69)45(74)52(83-29)86-53(76)59-16-14-54(2,3)18-26(59)25-8-9-32-55(4)12-11-33(56(5,23-62)31(55)10-13-58(32,7)57(25,6)15-17-59)84-49-42(71)37(66)30(22-78-49)82-51-44(73)39(68)35(64)27(19-60)80-51/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,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-,55-,56-,57+,58+,59-/m0/s1

Mol Wt

1237.390000000001

Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Mol Log P

-3.571999999999988

In Ch Ikey

VQYKWDTZZCEBNL-HVDQNFNGSA-N

Mol2 Path

/TCM_database/2007_3d_all/12644.mol2

Reference

660, 1521

Num Hdonors

Drug Likeness

0.045

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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)(C)C)O)O)O)CO)O)O)O

Herb Alias Names

Leonloside D20830-84-6LeonlosideDDTXSID001317894HY-N8116AKOS040760515FS-7219DA-64917CS-0140162

Molecular Weight

1237.38

Molecular Formula

C59H96O27

Molecular Formula

C59H96O27

Num Rotatable Bonds