Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16099
- Core Entity Id
- 21062
- Source Entity Count
- 1
- Preferred Name
- Dahuribirin d
- Name En
- Pubchem Id
- 101117858
- Smiles Canonical
- CC1(C(O1)COC2=C3C=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C
- Molecular Formula
- C32H28O10
- Molecular Weight
- 572.5660
- Inchikey
- ZQFRUXRHVIYIEM-JGQYAREWSA-N
- Inchi
- InChI=1S/C32H28O10/c1-30(2)25(40-30)15-36-29-18-7-10-32(39-24(18)14-22-20(29)9-12-35-22)41-26(31(3,4)42-32)16-37-28-17-5-6-27(33)38-23(17)13-21-19(28)8-11-34-21/h5-14,25-26H,15-16H2,1-4H3/t25?,26-,32-/m1/s1
- Isomeric Smiles
- CC1([C@H](O[C@@]2(O1)C=CC3=C(O2)C=C4C(=C3OCC5C(O5)(C)C)C=CO4)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C
- Cas Id
- Ob Score
- Mol Logp
- 6.1740
- Num H Donors
- 0
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dahuribirin D
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dahuribirin D
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dahuribirin D
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dahuribirin d
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dahuribirin d
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dahuribirin d
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022570
Npass
NPC193039
Tcmid
4599
Sym Map
SMIT14883
Pub Chem
101117858
Tcmbank
TCMBANKIN046097
Etcm Ingredient
Dahuribirin D
Itcmdb Generated
ITX-INGREDIENT-1AFFD33B142E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C32H28O10/c1-30(2)25(40-30)15-36-29-18-7-10-32(39-24(18)14-22-20(29)9-12-35-22)41-26(31(3,4)42-32)16-37-28-17-5-6-27(33)38-23(17)13-21-19(28)8-11-34-21/h5-14,25-26H,15-16H2,1-4H3/t25?,26-,32-/m1/s1
Mol Wt
572.5660000000003
Smiles
CC1(C(O1)COC2=C3C=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C
Mol Log P
6.174000000000006
Version
v1,v2
In Ch Ikey
ZQFRUXRHVIYIEM-JGQYAREWSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/04600.mol2
Reference
4118
Num Hdonors
0
Drug Likeness
0.173
Num Hacceptors
10
Isomeric Smiles
CC1([C@H](O[C@@]2(O1)C=CC3=C(O2)C=C4C(=C3OCC5C(O5)(C)C)C=CO4)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C
Canonical Smiles
CC1(C(O1)COC2=C3C=COC3=CC4=C2C=CC5(O4)OC(C(O5)(C)C)COC6=C7C=CC(=O)OC7=CC8=C6C=CO8)C
Molecular Weight
572.170
Molecular Weight
572.6 g/mol
Molecule Formula
C32H28O10
Molecular Formula
C32H28O10
Molecular Formula
C32H28O10
Molecular Formula
C32H28O10
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.949
Quantitative Estimate Of Drug Likeness（Qed）
0.173