Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31210
- Core Entity Id
- 37876
- Source Entity Count
- 1
- Preferred Name
- Qinghaosu iv
- Name En
- Pubchem Id
- 11119552
- Smiles Canonical
- CC1CCC2C(C(=O)OC3C24C1CC(C(O3)(O4)C)O)C
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- NTBCVGIABGYJEM-SDDYCTBVSA-N
- Inchi
- InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14+,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1C[C@H]([C@@](O3)(O4)C)O)C
- Cas Id
- 82003-85-8
- Ob Score
- 21.4195
- Mol Logp
- 1.4341
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Qinghaosu IV
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Qinghaosu Iv
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Qinghaosu iv
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qinghaosu iv
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
qinghaosu iv
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Cas
82003-85-8
Herb
HBIN041443
Npass
NPC88545
Tcmid
18274
Tcmsp
MOL007430
Sym Map
SMIT08868
Pub Chem
11119552
Tcmbank
TCMBANKIN027222
Etcm Ingredient
Qinghaosu IV
Itcmdb Generated
ITX-INGREDIENT-D7D52322325B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H22O5/c1-7-4-5-9-8(2)12(17)18-13-15(9)10(7)6-11(16)14(3,19-13)20-15/h7-11,13,16H,4-6H2,1-3H3/t7-,8-,9+,10+,11-,13-,14+,15+/m1/s1
Mol Wt
282.336
Cas Id
82003-85-8
Smiles
CC1CCC2C(C(=O)OC3C24C1CC(C(O3)(O4)C)O)C
Mol Log P
1.4341
Version
v1,v2
In Ch Ikey
NTBCVGIABGYJEM-SDDYCTBVSA-N
Ob Score
21.41953321.419533121.42
Suppress
0
Num Hdonors
1
Drug Likeness
0.681
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1C[C@H]([C@@](O3)(O4)C)O)C
Molecule Weight
282.37
Canonical Smiles
CC1CCC2C(C(=O)OC3C24C1CC(C(O3)(O4)C)O)C
Molecular Weight
282.150
Molecular Weight
282.33
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.188
Quantitative Estimate Of Drug Likeness（Qed）
0.681