Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22299
- Core Entity Id
- 27969
- Source Entity Count
- 1
- Preferred Name
- Iristectorigenin b 7-glucosyl(1→6)glucoside
- Name En
- Pubchem Id
- 11968628
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
- Molecular Formula
- C29H34O17
- Molecular Weight
- 654.5740
- Inchikey
- RPMLONDJRVSFNW-SFMJQTNTSA-N
- Inchi
- InChI=1S/C29H34O17/c1-40-13-5-10(3-4-12(13)31)11-8-42-14-6-15(27(41-2)22(35)18(14)19(11)32)44-29-26(39)24(37)21(34)17(46-29)9-43-28-25(38)23(36)20(33)16(7-30)45-28/h3-6,8,16-17,20-21,23-26,28-31,33-39H,7,9H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.1087
- Num H Donors
- 9
- Num H Acceptors
- 17
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.1190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iristectorigenin b 7-glucosyl(1→6)glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iristectorigenin b 7-glucosyl(1→6)glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
iristectorigenin b 7-glucosyl(1→6)glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030341
Tcmid
11177
Pub Chem
11968628
Tcmbank
TCMBANKIN037777
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H34O17/c1-40-13-5-10(3-4-12(13)31)11-8-42-14-6-15(27(41-2)22(35)18(14)19(11)32)44-29-26(39)24(37)21(34)17(46-29)9-43-28-25(38)23(36)20(33)16(7-30)45-28/h3-6,8,16-17,20-21,23-26,28-31,33-39H,7,9H2,1-2H3/t16-,17-,20-,21-,23+,24+,25-,26-,28-,29-/m1/s1
Mol Wt
654.5740000000006
Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Mol Log P
-2.1087
In Ch Ikey
RPMLONDJRVSFNW-SFMJQTNTSA-N
Mol2 Path
/TCM_database/2007_3d_all/11180.mol2
Reference
1880
Num Hdonors
9
Drug Likeness
0.119
Num Hacceptors
17
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Molecular Formula
C29H34O17
Molecular Formula
C29H34O17
Num Rotatable Bonds
9