IngredientID 17542

Dongnoside a

C62H102O31

Relationship Network

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Herb: 1Ingredient: 1Links: 1

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 17542
Core Entity Id: 22669
Source Entity Count: 1
Preferred Name: Dongnoside a
Name En
Pubchem Id: 44149635
Smiles Canonical: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)C7(C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(CO2)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1
Molecular Formula: C62H102O31
Molecular Weight: 1343.4670
Inchikey: GHMAUSNPKUGEEC-RMJYRNESSA-N
Inchi: InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,23-,24-,25?,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-,56+,57+,58-,59-,60-,61?,62+/m0/s1
Isomeric Smiles: C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)[C@]6([C@@H]([C@H]([C@H]([C@@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)OC11CCC(CO1)C
Cas Id
Ob Score
Mol Logp: -6.0008
Num H Donors: 18
Num H Acceptors: 31
Num Rotatable Bonds: 15
Drug Likeness: 0.0730
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Dongnoside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Dongnoside A

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Dongnoside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Dongnoside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

东一号剑麻

Role

TCM_name

Source

TCMBank

Preferred

Name

DONG YI HAO JIAN MA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Cultivate Sisalan Agave East-1

Role

TCM_name_en

Source

TCMBank

Preferred

Name

149664-94-8

Role

alias

Source

HERB_v2

Preferred

Name

149664-94-8

Role

alias

Source

itcmdb_public

Preferred

Name

Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

beta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

东一号剑麻DONG YI HAO JIAN MACultivate Sisalan Agave East-1149664-94-8Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosidebeta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN024414

Npass

NPC50903

Tcmid

6552

Pub Chem

44149635

Tcmbank

TCMBANKIN045946

Etcm Ingredient

Dongnoside A

Itcmdb Generated

ITX-INGREDIENT-893038656E5F

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C62H102O31/c1-22-8-13-61(82-20-22)23(2)36-31(91-61)15-29-27-7-6-25-14-26(9-11-59(25,4)28(27)10-12-60(29,36)5)62(93-57-49(80)44(75)40(71)33(17-64)85-57)53(90-58-51(45(76)41(72)34(18-65)86-58)88-54-46(77)38(69)30(67)21-81-54)52(89-56-48(79)43(74)39(70)32(16-63)84-56)50(35(19-66)92-62)87-55-47(78)42(73)37(68)24(3)83-55/h22-58,63-80H,6-21H2,1-5H3/t22?,23-,24-,25?,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-,56+,57+,58-,59-,60-,61?,62+/m0/s1

Mol Wt

1343.467000000001

Mol Log P

-6.000800000000003

In Ch Ikey

GHMAUSNPKUGEEC-RMJYRNESSA-N

Tcm Name

东一号剑麻

Tcm Name2

DONG YI HAO JIAN MA

Mol2 Path

/TCM_database/2007_3d_all/06553.mol2

Reference

2503

Num Hdonors

Tcm Name En

Cultivate Sisalan Agave East-1

Drug Likeness

0.073

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@H]2[C@H](CC3[C@@]2(CCC4C3CCC5[C@@]4(CCC(C5)[C@]6([C@@H]([C@H]([C@H]([C@@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C)C)OC11CCC(CO1)C

Canonical Smiles

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)C7(C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)OC2C(C(C(C(O2)CO)O)O)OC2C(C(C(CO2)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)C)C)C)OC1

Herb Alias Names

149664-94-8Tigogenin 3-O-alpha-L-rhamnopyranosyl-(1-4)-beta-D-glucopyranosyl-(1-2)-(beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-beta-D-glucopyranosyl-(1-4)-beta-D-galactopyranosidebeta-D-Galactopyranoside, (3beta,5alpha,25R)-spirostan-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-O-beta-D-glucopyranosyl-(1-2)-O-(O-beta-D-xylopyranosyl-(1-3)-beta-D-glucopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-

Molecular Weight

1342.640

Molecular Weight

1343.5 g/mol

Molecular Formula

C62H102O31

Molecular Formula

C62H102O31

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.002

Quantitative Estimate Of Drug Likeness（Qed）

0.064