Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11356
- Core Entity Id
- 15790
- Source Entity Count
- 1
- Preferred Name
- Arillatose a
- Name En
- Pubchem Id
- 21606606
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)OC5C(C(OC5(OC6C(C(C(C(O6)COC3=O)O)O)O)CO)CO)O
- Molecular Formula
- C34H40O19
- Molecular Weight
- 752.6750
- Inchikey
- OCVFJQNGAYADOC-RFMXYTLQSA-N
- Inchi
- InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,24-,26-,27+,28-,30+,33-,34+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)O[C@H]5[C@@H]([C@H](O[C@]5(O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC3=O)O)O)O)CO)CO)O
- Cas Id
- Ob Score
- Mol Logp
- -1.9893
- Num H Donors
- 8
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arillatose A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Arillatose a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Arillatose a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
arillatose a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016744
Npass
NPC227208
Tcmid
1684
Tcm Id
6680
Pub Chem
21606606
Tcmbank
TCMBANKIN047399
Etcm Ingredient
Arillatose A
Itcmdb Generated
ITX-INGREDIENT-E89262111EB4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,24-,26-,27+,28-,30+,33-,34+/m1/s1
Mol Wt
752.6750000000005
Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)OC5C(C(OC5(OC6C(C(C(C(O6)COC3=O)O)O)O)CO)CO)O
Mol Log P
-1.989299999999998
In Ch Ikey
OCVFJQNGAYADOC-RFMXYTLQSA-N
Mol2 Path
/TCM_database/2007_3d_all/01684.mol2
Reference
1521
Num Hdonors
8
Drug Likeness
0.142
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)O[C@H]5[C@@H]([C@H](O[C@]5(O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC3=O)O)O)O)CO)CO)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)OC5C(C(OC5(OC6C(C(C(C(O6)COC3=O)O)O)O)CO)CO)O
Molecular Weight
752.220
Molecular Weight
752.7 g/mol
Molecular Formula
C34H40O19
Molecular Formula
C34H40O19
Molecular Formula
C34H40O19
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.128