ITCMDBv1
IngredientID 13941

Caulindole a

C26H26N2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13941
Core Entity Id
18665
Source Entity Count
1
Preferred Name
Caulindole a
Name En
Pubchem Id
641752
Smiles Canonical
CC1=CC(C(CC1)(C)C=CC2=CC3=C(C=C2)NC=C3)C4=CC5=C(C=C4)NC=C5
Molecular Formula
C26H26N2
Molecular Weight
366.5080
Inchikey
AGXPNMMYDKKSMT-FSYXRNBESA-N
Inchi
InChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3/b12-8+/t23-,26-/m0/s1
Isomeric Smiles
CC1=C[C@H]([C@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3)C4=CC5=C(C=C4)NC=C5
Cas Id
Ob Score
Mol Logp
7.1926
Num H Donors
2
Num H Acceptors
0
Num Rotatable Bonds
3
Drug Likeness
0.3600
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Caulindole A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Caulindole a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caulindole a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茎生花艾索罗那
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JING SHENG HUA AI SUO LUO NA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1R,2R)-2,6-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3-dihydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one (non-preferred name)
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R)-2,6-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3-dihydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one (non-preferred name)
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-(ethyl-2-(5''-indolyl)enyl)cyclohex-1-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-[ethyl-2-(5''-indolyl)enyl]cyclohex-1-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole
Role
alias
Source
HERB_v2
Preferred
No
Name
5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-furo[3,2-g][1]benzopyran-7-one, 4-[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-3-hydroxybutoxy]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-furo[3,2-g][1]benzopyran-7-one, 4-[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-3-hydroxybutoxy]-
Role
alias
Source
HERB_v2
Preferred
No
Name
C26H26N2
Role
alias
Source
HERB_v2
Preferred
No
Name
C26H26N2
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

茎生花艾索罗那JING SHENG HUA AI SUO LUO NA(1R,2R)-2,6-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3-dihydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one (non-preferred name)(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-(ethyl-2-(5''-indolyl)enyl)cyclohex-1-ene(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-[ethyl-2-(5''-indolyl)enyl]cyclohex-1-ene5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole7H-furo[3,2-g][1]benzopyran-7-one, 4-[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-3-hydroxybutoxy]-C26H26N2

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN019974
Tcmid
3336
Pub Chem
641752
Tcmbank
TCMBANKIN030924
Itcmdb Generated
ITX-INGREDIENT-D7150EF24E0B

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H26N2/c1-18-7-11-26(2,12-8-19-3-5-24-21(16-19)9-13-27-24)23(15-18)20-4-6-25-22(17-20)10-14-28-25/h3-6,8-10,12-17,23,27-28H,7,11H2,1-2H3/b12-8+/t23-,26-/m0/s1
Mol Wt
366.5080000000001
Mol Log P
7.192600000000006
In Ch Ikey
AGXPNMMYDKKSMT-FSYXRNBESA-N
Tcm Name
茎生花艾索罗那
Tcm Name2
JING SHENG HUA AI SUO LUO NA
Mol2 Path
/TCM_database/2007_3d_all/03336.mol2
Reference
3755
Num Hdonors
2
Drug Likeness
0.36
Num Hacceptors
0
Isomeric Smiles
CC1=C[C@H]([C@](CC1)(C)/C=C/C2=CC3=C(C=C2)NC=C3)C4=CC5=C(C=C4)NC=C5
Canonical Smiles
CC1=CC(C(CC1)(C)C=CC2=CC3=C(C=C2)NC=C3)C4=CC5=C(C=C4)NC=C5
Herb Alias Names
(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-[ethyl-2-(5''-indolyl)enyl]cyclohex-1-ene5-[(E)-2-[(1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl]ethenyl]-1H-indole(1R,2R)-2,6-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3-dihydro-1H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(13H)-one (non-preferred name)7H-furo[3,2-g][1]benzopyran-7-one, 4-[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-3-hydroxybutoxy]-C26H26N2(3,4-trans)-3-(5'-Indolyl)-1,4-dimethyl-4-(ethyl-2-(5''-indolyl)enyl)cyclohex-1-ene5-((E)-2-((1S,2R)-2-(1H-indol-5-yl)-1,4-dimethylcyclohex-3-en-1-yl)ethenyl)-1H-indole(1R,2R)-2,6-dihydroxy-1,9,10-trimethoxy-3,3-dimethyl-2,3-dihydro-1H-chromeno(3,4-b)pyrano(2,3-h)chromen-7(13H)-one (non-preferred name)7H-furo(3,2-g)(1)benzopyran-7-one, 4-(3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-3-hydroxybutoxy)-
Molecular Formula
C26H26N2
Num Rotatable Bonds
3