Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4565
- Core Entity Id
- 8264
- Source Entity Count
- 1
- Preferred Name
- 3'-isobutyryloxy-o-acetyl-2',3'-dihydro-oroselol
- Name En
- Pubchem Id
- 5318519
- Smiles Canonical
- CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
- Molecular Formula
- C20H22O7
- Molecular Weight
- 374.3890
- Inchikey
- GUWOWSAGEMNEHI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3
- Isomeric Smiles
- CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
- Cas Id
- Ob Score
- 55.8869
- Mol Logp
- 3.1360
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3'-Isobutyryloxy-O-Acetyl-2',3'-Dihydro-Oroselol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3'-Isobutyryloxy-O-acetyl-2',3'-dihydro-oroselol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3'-Isobutyryloxy-O-acetyl-2',3'-dihydro-oroselol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihydro-oroselol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihydro-oroselol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
蛇床子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHE CHUANG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Cnidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3'-isobutyryloxy-o-acetyl-2',3'-dihydro-oroselol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWYB
Role
alias
Source
TCMBank
Preferred
No
Name
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
蛇床子SHE CHUANG ZICommon CnidiumAC1NSWYB[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylpropanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008764
Npass
NPC16722
Tcmid
11294
Sym Map
SMIT16004
Pub Chem
5318519
Tcmbank
TCMBANKIN029336TCMBANKIN059133
Etcm Ingredient
3'-Isobutyryloxy-O-acetyl-2',3'-dihydro-oroselol
Itcmdb Generated
ITX-INGREDIENT-494A09C155F4ITX-INGREDIENT-CC32EFB928F8ITX-INGREDIENT-D630245BFD8B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(24-18(17)20(4,5)27-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3
Mol Wt
374.3890000000002
Smiles
CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Mol Log P
3.136000000000002
Version
v1,v2
In Ch Ikey
GUWOWSAGEMNEHI-UHFFFAOYSA-N
Ob Score
55.886897
Suppress
0
Tcm Name
蛇床子
Tcm Name2
SHE CHUANG ZI
Mol2 Path
/TCM_database/2007_3d_all/11297.mol2
Reference
6
Num Hdonors
0
Tcm Name En
Common Cnidium
Drug Likeness
0.599
Num Hacceptors
7
Isomeric Smiles
CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Canonical Smiles
CC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
Molecular Weight
374.140
Molecular Weight
374.38
Molecule Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Molecular Formula
C20H22O7
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.016
Quantitative Estimate Of Drug Likeness（Qed）
0.599