ITCMDBv1
IngredientID 1188

26-0-beta-d-glucopyranosylfurostane-3(3beta,26-diol-3-0-beta-d-glucopyranoside

C39H66O14

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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
1188
Core Entity Id
4514
Source Entity Count
1
Preferred Name
26-0-beta-d-glucopyranosylfurostane-3(3beta,26-diol-3-0-beta-d-glucopyranoside
Name En
Pubchem Id
69812508
Smiles Canonical
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
Molecular Formula
C39H66O14
Molecular Weight
758.9430
Inchikey
DJKIYSUAUHFEBC-NLACTBKCSA-N
Inchi
InChI=1S/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+/m0/s1
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.3966
Num H Donors
9
Num H Acceptors
14
Num Rotatable Bonds
10
Drug Likeness
0.1380
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
26-0-beta-d-glucopyranosylfurostane-3(3beta,26-diol-3-0-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
26-0-beta-d-glucopyranosylfurostane-3(3beta,26-diol-3-0-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
SCHEMBL6525577
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6525577
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

SCHEMBL6525577

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004814
Tcmid
41984
Pub Chem
69812508

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C39H66O14/c1-18(17-49-35-33(46)31(44)29(42)26(15-40)51-35)7-12-39(48)19(2)28-25(53-39)14-24-22-6-5-20-13-21(8-10-37(20,3)23(22)9-11-38(24,28)4)50-36-34(47)32(45)30(43)27(16-41)52-36/h18-36,40-48H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+/m0/s1
Mol Wt
758.9430000000004
Mol Log P
0.3966000000000037
In Ch Ikey
DJKIYSUAUHFEBC-NLACTBKCSA-N
Num Hdonors
9
Drug Likeness
0.138
Num Hacceptors
14
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)OC1(CCC(C)COC7C(C(C(C(O7)CO)O)O)O)O
Herb Alias Names
SCHEMBL6525577
Molecular Formula
C39H66O14
Num Rotatable Bonds
10