Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11239
- Core Entity Id
- 15658
- Source Entity Count
- 1
- Preferred Name
- Arctigenin 4'-gentiobioside
- Name En
- Pubchem Id
- 5319807
- Smiles Canonical
- COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)OC
- Molecular Formula
- C33H44O16
- Molecular Weight
- 696.6990
- Inchikey
- FEQSYBHDHIPRKS-RUTNLTKFSA-N
- Inchi
- InChI=1S/C33H44O16/c1-42-19-6-4-15(10-21(19)43-2)8-17-13-45-31(41)18(17)9-16-5-7-20(22(11-16)44-3)47-33-30(40)28(38)26(36)24(49-33)14-46-32-29(39)27(37)25(35)23(12-34)48-32/h4-7,10-11,17-18,23-30,32-40H,8-9,12-14H2,1-3H3/t17?,18?,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
- Isomeric Smiles
- COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=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)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- -1.7103
- Num H Donors
- 7
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arctigenin 4'-gentiobioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arctigenin 4'-gentiobioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arctigenin 4'-gentiobioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arctigenin 4'-gentiobioside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016611
Npass
NPC137394
Tcmid
1622
Pub Chem
5319807
Tcmbank
TCMBANKIN042885
Etcm Ingredient
Arctigenin 4'-gentiobioside
Itcmdb Generated
ITX-INGREDIENT-05CA1DD061B7
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C33H44O16/c1-42-19-6-4-15(10-21(19)43-2)8-17-13-45-31(41)18(17)9-16-5-7-20(22(11-16)44-3)47-33-30(40)28(38)26(36)24(49-33)14-46-32-29(39)27(37)25(35)23(12-34)48-32/h4-7,10-11,17-18,23-30,32-40H,8-9,12-14H2,1-3H3/t17?,18?,23-,24-,25-,26-,27+,28+,29-,30-,32-,33-/m1/s1
Mol Wt
696.6990000000005
Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)OC
Mol Log P
-1.710299999999996
In Ch Ikey
FEQSYBHDHIPRKS-RUTNLTKFSA-N
Mol2 Path
/TCM_database/2007_3d_all/01622.mol2
Reference
6
Num Hdonors
7
Drug Likeness
0.116
Num Hacceptors
16
Isomeric Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=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)OC)OC
Canonical Smiles
COC1=C(C=C(C=C1)CC2COC(=O)C2CC3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)OC)OC
Molecular Weight
696.260
Molecular Formula
C33H44O16
Molecular Formula
C33H44O16
Molecular Formula
C33H44O16
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.116