ITCMDBv1
IngredientID 32461

Sandwicensin

C21H22O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32461
Core Entity Id
39273
Source Entity Count
1
Preferred Name
Sandwicensin
Name En
Pubchem Id
467498
Smiles Canonical
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)OC)C
Molecular Formula
C21H22O4
Molecular Weight
338.4030
Inchikey
ZFUZIYGRFSXEIQ-UWJYYQICSA-N
Inchi
InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)OC)C
Cas Id
Ob Score
Mol Logp
4.5192
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
3
Drug Likeness
0.8360
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Sandwicensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sandwicensin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sandwicensin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
灰刺桐
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI CI TONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Grey Coralbean*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxy-9-methoxy-10-prenylpterocarpan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-9-methoxy-10-prenylpterocarpan
Role
alias
Source
itcmdb_public
Preferred
No
Name
74515-46-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
74515-46-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66165
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66165
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464750
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464750
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134693
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134693
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

灰刺桐HUI CI TONGGrey Coralbean*(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol(6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol3-Hydroxy-9-methoxy-10-prenylpterocarpan74515-46-1CHEBI:66165CHEMBL464750Q27134693

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042968
Npass
NPC300875
Tcmid
19236
Pub Chem
467498
Tcmbank
TCMBANKIN041894

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H22O4/c1-12(2)4-6-15-18(23-3)9-8-14-17-11-24-19-10-13(22)5-7-16(19)21(17)25-20(14)15/h4-5,7-10,17,21-22H,6,11H2,1-3H3/t17-,21-/m0/s1
Mol Wt
338.4030000000001
Mol Log P
4.519200000000004
In Ch Ikey
ZFUZIYGRFSXEIQ-UWJYYQICSA-N
Tcm Name
灰刺桐
Tcm Name2
HUI CI TONG
Mol2 Path
/TCM_database/2007_3d_all/19251.mol2
Reference
2268
Num Hdonors
1
Tcm Name En
Grey Coralbean*
Drug Likeness
0.836
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)OC)C
Canonical Smiles
CC(=CCC1=C(C=CC2=C1OC3C2COC4=C3C=CC(=C4)O)OC)C
Herb Alias Names
CHEBI:66165(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol(6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-3-ol3-Hydroxy-9-methoxy-10-prenylpterocarpan(6aR,11aR)-9-methoxy-10-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-3-ol(6aR,11aR)-9-methoxy-10-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-(1)benzofuro(3,2-c)chromen-3-olCHEMBL46475074515-46-1Q27134693
Molecular Weight
338.4 g/mol
Molecular Formula
C21H22O4
Num Rotatable Bonds
3