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
- 20387
- Core Entity Id
- 25840
- Source Entity Count
- 1
- Preferred Name
- Glomeratose d
- Name En
- Pubchem Id
- 11968497
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
- Molecular Formula
- C36H46O19
- Molecular Weight
- 782.7450
- Inchikey
- NCOMQTOUSWASRA-NRZKAHDTSA-N
- Inchi
- InChI=1S/C36H46O19/c1-45-20-11-18(12-21(46-2)32(20)49-5)7-9-26(39)51-16-25-28(41)30(43)31(44)35(52-25)55-36(17-38)34(29(42)24(15-37)54-36)53-27(40)10-8-19-13-22(47-3)33(50-6)23(14-19)48-4/h7-14,24-25,28-31,34-35,37-38,41-44H,15-17H2,1-6H3/b9-7+,10-8+/t24-,25-,28-,29-,30+,31-,34+,35-,36+/m1/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.8154
- Num H Donors
- 6
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Glomeratose D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Glomeratose d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Glomeratose d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
glomeratose d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027992
Npass
NPC156027
Tcmid
8584
Pub Chem
11968497
Tcmbank
TCMBANKIN038227
Etcm Ingredient
Glomeratose D
Itcmdb Generated
ITX-INGREDIENT-4D38D7B9876C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H46O19/c1-45-20-11-18(12-21(46-2)32(20)49-5)7-9-26(39)51-16-25-28(41)30(43)31(44)35(52-25)55-36(17-38)34(29(42)24(15-37)54-36)53-27(40)10-8-19-13-22(47-3)33(50-6)23(14-19)48-4/h7-14,24-25,28-31,34-35,37-38,41-44H,15-17H2,1-6H3/b9-7+,10-8+/t24-,25-,28-,29-,30+,31-,34+,35-,36+/m1/s1
Mol Wt
782.7450000000002
Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
Mol Log P
-0.8153999999999972
In Ch Ikey
NCOMQTOUSWASRA-NRZKAHDTSA-N
Mol2 Path
/TCM_database/2007_3d_all/08585.mol2
Reference
2184
Num Hdonors
6
Drug Likeness
0.085
Num Hacceptors
19
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)OC(=O)/C=C/C4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)OC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC)CO)O)O)O
Molecular Weight
782.260
Molecular Formula
C36H46O19
Molecular Formula
C36H46O19
Molecular Formula
C36H46O19
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.007
Quantitative Estimate Of Drug Likeness（Qed）
0.085