IngredientID 4923
[3-o-beta-d-glucopyranosyl(1→2)[beta-d-glucopyranosyl(1→4)]-alpha-l-arabinopyranosyl hederagenin28-o-alpha-lrhamnopyranosyl(1→4)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl ester
C65H106O31
Relationship Network
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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4923
- Core Entity Id
- 8663
- Source Entity Count
- 1
- Preferred Name
- [3-o-beta-d-glucopyranosyl(1→2)[beta-d-glucopyranosyl(1→4)]-alpha-l-arabinopyranosyl hederagenin28-o-alpha-lrhamnopyranosyl(1→4)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl ester
- Name En
- Pubchem Id
- 51003438
- 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)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
- Molecular Formula
- C65H106O31
- Molecular Weight
- 1383.5320
- Inchikey
- OTQUUEGQKWTQTA-JMSXLTKUSA-N
- Inchi
- InChI=1S/C65H106O31/c1-25-36(69)41(74)46(79)54(87-25)94-51-30(21-67)90-53(50(83)45(51)78)85-22-31-39(72)44(77)49(82)57(91-31)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)93-58-52(95-55-47(80)42(75)37(70)26(2)88-55)40(73)32(23-86-58)92-56-48(81)43(76)38(71)29(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,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+,61-,62-,63+,64+,65-/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@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.7202
- Num H Donors
- 18
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.0390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[3-o-beta-d-glucopyranosyl(1→2)[beta-d-glucopyranosyl(1→4)]-alpha-l-arabinopyranosyl hederagenin28-o-alpha-lrhamnopyranosyl(1→4)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[3-o-beta-d-glucopyranosyl(1→2)[beta-d-glucopyranosyl(1→4)]-alpha-l-arabinopyranosyl hederagenin28-o-alpha-lrhamnopyranosyl(1→4)-beta-d-glucopyranosyl(1→6)-beta-d-glucopyranosyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009165
Tcmid
39560
Pub Chem
51003438
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C65H106O31/c1-25-36(69)41(74)46(79)54(87-25)94-51-30(21-67)90-53(50(83)45(51)78)85-22-31-39(72)44(77)49(82)57(91-31)96-59(84)65-17-15-60(3,4)19-28(65)27-9-10-34-61(5)13-12-35(62(6,24-68)33(61)11-14-64(34,8)63(27,7)16-18-65)93-58-52(95-55-47(80)42(75)37(70)26(2)88-55)40(73)32(23-86-58)92-56-48(81)43(76)38(71)29(20-66)89-56/h9,25-26,28-58,66-83H,10-24H2,1-8H3/t25-,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+,61-,62-,63+,64+,65-/m0/s1
Mol Wt
1383.532
Mol Log P
-4.720200000000003
In Ch Ikey
OTQUUEGQKWTQTA-JMSXLTKUSA-N
Num Hdonors
18
Drug Likeness
0.039
Num Hacceptors
31
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@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C4CC(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)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
Molecular Formula
C65H106O31
Num Rotatable Bonds
16