Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34783
- Core Entity Id
- 41852
- Source Entity Count
- 1
- Preferred Name
- Tectorigenin-4'-glucosyl(1→6)glucoside
- Name En
- Pubchem Id
- 11972472
- Smiles Canonical
- COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
- Molecular Formula
- C28H32O16
- Molecular Weight
- 624.5480
- Inchikey
- JUBDCFUPBLXIFI-SKLZQIAYSA-N
- Inchi
- InChI=1S/C28H32O16/c1-39-26-13(30)6-14-17(21(26)34)18(31)12(8-40-14)10-2-4-11(5-3-10)42-28-25(38)23(36)20(33)16(44-28)9-41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,8,15-16,19-20,22-25,27-30,32-38H,7,9H2,1H3/t15-,16-,19-,20-,22+,23+,24-,25-,27-,28-/m1/s1
- Isomeric Smiles
- COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)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
- -2.1173
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tectorigenin-4'-glucosyl(1→6)glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tectorigenin-4'-glucosyl(1→6)glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tectorigenin-4'-glucosyl(1→6)glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045834
Tcmid
20887
Pub Chem
11972472
Tcmbank
TCMBANKIN046495
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H32O16/c1-39-26-13(30)6-14-17(21(26)34)18(31)12(8-40-14)10-2-4-11(5-3-10)42-28-25(38)23(36)20(33)16(44-28)9-41-27-24(37)22(35)19(32)15(7-29)43-27/h2-6,8,15-16,19-20,22-25,27-30,32-38H,7,9H2,1H3/t15-,16-,19-,20-,22+,23+,24-,25-,27-,28-/m1/s1
Mol Wt
624.5480000000006
Smiles
COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Mol Log P
-2.117299999999999
In Ch Ikey
JUBDCFUPBLXIFI-SKLZQIAYSA-N
Mol2 Path
/TCM_database/2007_3d_all/20903.mol2
Reference
1880
Num Hdonors
9
Drug Likeness
0.13
Num Hacceptors
16
Isomeric Smiles
COC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)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(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O
Molecular Formula
C28H32O16
Molecular Formula
C28H32O16
Num Rotatable Bonds
8