Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Target: 10Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9085
- Core Entity Id
- 13265
- Source Entity Count
- 1
- Preferred Name
- Prangenin hydrate
- Name En
- Pubchem Id
- 129710912
- Smiles Canonical
- CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- CTJZWFCPUDPLME-LLVKDONJSA-N
- Inchi
- InChI=1S/C16H14O5.H2O/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15;/h3-7,11H,8H2,1-2H3;1H2
- Isomeric Smiles
- CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.O
- Cas Id
- 31575-93-6
- Ob Score
- 29.7817
- Mol Logp
- 2.2707
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Prangenin Hydrate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-[[(2R)-3,3-Dimethyloxiran-2-Yl]Methoxy]Furo[3,2-G]Chromen-7-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-[[(2r)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-[[(2r)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prangenin Hydrate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Prangenin hydrate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Prangenin hydrate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
prangenin hydrate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Heraclenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2880-49-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
2880-49-1
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16H14O5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16H14O5
Role
alias
Source
HERB_v2
Preferred
No
Name
G71S84CX12
Role
alias
Source
itcmdb_public
Preferred
No
Name
G71S84CX12
Role
alias
Source
HERB_v2
Preferred
No
Name
Heraclenin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC92228
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC92228
Role
alias
Source
itcmdb_public
Preferred
No
Name
Prengenine
Role
alias
Source
HERB_v2
Preferred
No
Name
Prengenine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
9-[[(2R)-3,3-Dimethyloxiran-2-Yl]Methoxy]Furo[3,2-G]Chromen-7-One(+)-Heraclenin(R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one2880-49-17H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-C16H14O5G71S84CX12HeracleninNSC92228Prengenine
Cross References
Trusted external identifiers retained for this final record.
Cas
31575-93-6
Herb
HBIN014019HBIN040656
Npass
NPC179015
Tcmid
9418
Tcmsp
MOL005793MOL013433
Sym Map
SMIT07502SMIT14081
Tcm Id
18245
Pub Chem
129710912458010
Tcmbank
TCMBANKIN016761TCMBANKIN059476
Etcm Ingredient
9-[[(2R)-3,3-dimethyloxiran-2-yl]methoxy]furo[3,2-g]chromen-7-one
Itcmdb Generated
ITX-INGREDIENT-E66D0D790E59
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H14O5.H2O/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15;/h3-7,11H,8H2,1-2H3;1H2InChI=1S/C16H14O5/c1-16(2)11(21-16)8-19-15-13-10(5-6-18-13)7-9-3-4-12(17)20-14(9)15/h3-7,11H,8H2,1-2H3/t11-/m1/s1
Mol Wt
286.283304.2980000000001
Cas Id
31575-93-6
Smiles
CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)CCC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.O
Mol Log P
2.2707000000000013.095400000000001
Version
v1,v2
In Ch Ikey
CTJZWFCPUDPLME-LLVKDONJSA-NDKWITJMRRIYYFD-UHFFFAOYSA-N
Ob Score
29.78173529.7817353529.78272.63472.63400672.63400641
Suppress
0
Num Hdonors
0
Drug Likeness
0.5460.547
Num Hacceptors
5
Isomeric Smiles
CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.OCC1([C@H](O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
Molecule Weight
286.3304.32
Canonical Smiles
CC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)CCC1(C(O1)COC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C.O
Herb Alias Names
Heraclenin2880-49-1G71S84CX127H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2R)-3,3-dimethyl-2-oxiranyl]methoxy]-PrengenineC16H14O5(R)-9-((3,3-Dimethyloxiran-2-yl)methoxy)-7H-furo[3,2-g]chromen-7-one(+)-HeracleninNSC92228
Molecular Weight
286.080
Molecular Weight
304.29
Molecular Formula
C16H14O5
Molecular Formula
C16H16O6
Molecular Formula
C16H14O5C16H16O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.479
Quantitative Estimate Of Drug Likeness（Qed）
0.547