ITCMDBv1
IngredientID 5065

3-o-methylcalopocarpin

C21H22O4

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5065
Core Entity Id
8821
Source Entity Count
1
Preferred Name
3-o-methylcalopocarpin
Name En
Pubchem Id
467497
Smiles Canonical
CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C
Molecular Formula
C21H22O4
Molecular Weight
338.4030
Inchikey
FZFGGNNUYSILSL-UWJYYQICSA-N
Inchi
InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)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
3-O-Methylcalopocarpin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-methylcalopocarpin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-methylcalopocarpin
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)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-9-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-4-(3-methylbut-2-enyl)-8,17-dioxatetracyclo[8.7.0.0.0]heptadeca-2(3),4,6,11(16),12,14-hexaen-14-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-4-(3-methylbut-2-enyl)-8,17-dioxatetracyclo[8.7.0.0.0]heptadeca-2(3),4,6,11(16),12,14-hexaen-14-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-3-methoxy-2-prenylpterocarpan
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-hydroxy-3-methoxy-2-prenylpterocarpan
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:66369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465985
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL465985
Role
alias
Source
itcmdb_public
Preferred
No
Name
Orientanol B
Role
alias
Source
HERB_v2
Preferred
No
Name
Orientanol B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134919
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134919
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

灰刺桐HUI CI TONGGrey Coralbean*(6aR,11aR)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-9-ol5-Methoxy-4-(3-methylbut-2-enyl)-8,17-dioxatetracyclo[8.7.0.0.0]heptadeca-2(3),4,6,11(16),12,14-hexaen-14-ol9-hydroxy-3-methoxy-2-prenylpterocarpanCHEBI:66369CHEMBL465985Orientanol BQ27134919

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009342
Npass
NPC236014
Tcmid
14199
Pub Chem
467497
Tcmbank
TCMBANKIN041171

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H22O4/c1-12(2)4-5-13-8-16-19(10-18(13)23-3)24-11-17-15-7-6-14(22)9-20(15)25-21(16)17/h4,6-10,17,21-22H,5,11H2,1-3H3/t17-,21-/m0/s1
Mol Wt
338.403
Mol Log P
4.519200000000005
In Ch Ikey
FZFGGNNUYSILSL-UWJYYQICSA-N
Tcm Name
灰刺桐
Tcm Name2
HUI CI TONG
Mol2 Path
/TCM_database/2007_3d_all/14206.mol2
Reference
2268
Num Hdonors
1
Tcm Name En
Grey Coralbean*
Drug Likeness
0.836
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=CC2=C(C=C1OC)OC[C@@H]3[C@H]2OC4=C3C=CC(=C4)O)C
Canonical Smiles
CC(=CCC1=CC2=C(C=C1OC)OCC3C2OC4=C3C=CC(=C4)O)C
Herb Alias Names
Orientanol BCHEBI:663699-hydroxy-3-methoxy-2-prenylpterocarpan(6aR,11aR)-3-methoxy-2-(3-methylbut-2-en-1-yl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-ol(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromen-9-olCHEMBL465985Q27134919(6aR,11aR)-3-methoxy-2-(3-methylbut-2-enyl)-6a,11a-dihydro-6H-benzofuro[3,2-c]chromen-9-ol5-Methoxy-4-(3-methylbut-2-enyl)-8,17-dioxatetracyclo[8.7.0.0<2,7>.0<11,16>]heptadeca-2(3),4,6,11(16),12,14-hexaen-14-ol
Molecular Weight
338.4 g/mol
Molecular Formula
C21H22O4
Num Rotatable Bonds
3