IngredientID 1410

28-o-beta-d-glucopyranosyl-(1→6)-beta-d-gluco-pyranosyl ester of 3-o-[beta-d-glucopyranosyl-(1→4)][alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabinopyranosyl-hederagenin

C71H116O36

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1410
Core Entity Id: 4759
Source Entity Count: 1
Preferred Name: 28-o-beta-d-glucopyranosyl-(1→6)-beta-d-gluco-pyranosyl ester of 3-o-[beta-d-glucopyranosyl-(1→4)][alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabinopyranosyl-hederagenin
Name En
Pubchem Id: 101033584
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)CO)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O
Molecular Formula: C71H116O36
Molecular Weight: 1545.6730
Inchikey: JXHAMIGJJBXOBS-XUKQIFRKSA-N
Inchi: InChI=1S/C71H116O36/c1-26-38(77)44(83)49(88)59(96-26)105-56-53(92)63(100-33(22-74)54(56)103-60-50(89)46(85)42(81)32(21-73)99-60)104-55-39(78)27(2)97-62(52(55)91)106-57-40(79)30(76)23-94-64(57)102-37-12-13-67(5)35(68(37,6)25-75)11-14-70(8)36(67)10-9-28-29-19-66(3,4)15-17-71(29,18-16-69(28,70)7)65(93)107-61-51(90)47(86)43(82)34(101-61)24-95-58-48(87)45(84)41(80)31(20-72)98-58/h9,26-27,29-64,72-92H,10-25H2,1-8H3/t26-,27-,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-,63-,64-,67-,68-,69+,70+,71-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5O[C@H]6CC[C@]7([C@H]([C@]6(C)CO)CC[C@@]8([C@@H]7CC=C9[C@]8(CC[C@@]1([C@H]9CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O
Cas Id: 149558-32-7
Ob Score
Mol Logp: -6.8960
Num H Donors: 21
Num H Acceptors: 36
Num Rotatable Bonds: 19
Drug Likeness: 0.0320
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

28-o-beta-d-glucopyranosyl-(1→6)-beta-d-gluco-pyranosyl ester of 3-o-[beta-d-glucopyranosyl-(1→4)][alpha-l-rhamnopyranosyl-(1→3)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-arabinopyranosyl-hederagenin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Hederagenin bisdesmosides; !heptaglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→3)-[beta-d-glucopyranosyl-(1→4)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] este

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

hederagenin bisdesmosides; !heptaglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→3)-[beta-d-glucopyranosyl-(1→4)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] este

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

28-O--beta-D-Glucopyranosyl-(1->6)--beta-D-glucopyranosyl ester of 3-O-[-beta-D-glucopyranosyl-(1->4)][-alpha-L-rhamnopyranosyl-(1->3)]--beta-D-glucopyranosyl-(1->3)--alpha-L-rhamnopyranosyl-(1->2)--alpha-arabinopyranosyl-hederageninHederagenin bisdesmosides; !heptaglycosides,3-o-[alpha-l-rhamnopyranosyl-(1→3)-[beta-d-glucopyranosyl-(1→4)]-beta-d-glucopyranosyl-(1→3)-alpha-l-rhamnopyranosyl-(1→2)-alpha-l-arabinopyranoside],28-o-[beta-d-glucopyranosyl-(1→6)-beta-d-glucopyranosyl] este

Cross References

Trusted external identifiers retained for this final record.

Cas

149558-32-7

Herb

HBIN005073HBIN028884

Npass

NPC93406

Tcmid

256898641

Tcm Id

3833

Pub Chem

101033584

Tcmbank

TCMBANKIN027491

Etcm Ingredient

Itcmdb Generated

ITX-INGREDIENT-049BE96D76D7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C71H116O36/c1-26-38(77)44(83)49(88)59(96-26)105-56-53(92)63(100-33(22-74)54(56)103-60-50(89)46(85)42(81)32(21-73)99-60)104-55-39(78)27(2)97-62(52(55)91)106-57-40(79)30(76)23-94-64(57)102-37-12-13-67(5)35(68(37,6)25-75)11-14-70(8)36(67)10-9-28-29-19-66(3,4)15-17-71(29,18-16-69(28,70)7)65(93)107-61-51(90)47(86)43(82)34(101-61)24-95-58-48(87)45(84)41(80)31(20-72)98-58/h9,26-27,29-64,72-92H,10-25H2,1-8H3/t26-,27-,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-,63-,64-,67-,68-,69+,70+,71-/m0/s1

Mol Wt

1545.673

Mol Log P

-6.896000000000027

In Ch Ikey

JXHAMIGJJBXOBS-XUKQIFRKSA-N

Num Hdonors

Drug Likeness

0.032

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O[C@@H]4[C@H]([C@@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@H](CO[C@H]5O[C@H]6CC[C@]7([C@H]([C@]6(C)CO)CC[C@@]8([C@@H]7CC=C9[C@]8(CC[C@@]1([C@H]9CC(CC1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)CO)OC4C(C(OC(C4O)OC5C(C(COC5OC6CCC7(C(C6(C)CO)CCC8(C7CC=C9C8(CCC1(C9CC(CC1)(C)C)C(=O)OC1C(C(C(C(O1)COC1C(C(C(C(O1)CO)O)O)O)O)O)O)C)C)C)O)O)C)O)O)O)O)O

Molecular Weight

1544.720

Molecular Weight

1545.66

Molecular Formula

C71H116O36

Molecular Formula

C71H116O36

Molecular Formula

C71H116O36

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.001

Quantitative Estimate Of Drug Likeness（Qed）

0.032