ITCMDBv1
IngredientID 32082

Roxburghine

C31H32N4O2

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
32082
Core Entity Id
38849
Source Entity Count
1
Preferred Name
Roxburghine
Name En
Pubchem Id
324225
Smiles Canonical
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
Molecular Formula
C31H32N4O2
Molecular Weight
492.6230
Inchikey
SHKMVIVFLHPOSB-UHFFFAOYSA-N
Inchi
InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3
Isomeric Smiles
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
Cas Id
Ob Score
Mol Logp
5.0285
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.3660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Roxburghine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Roxburghine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Roxburghine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Roxburghine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
儿茶钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Gambier Gambirplant
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
27773-32-6
Role
alias
Source
HERB_v2
Preferred
No
Name
27773-32-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
30908-03-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
30908-03-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00314816
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00314816
Role
alias
Source
HERB_v2
Preferred
No
Name
ROXBURGHINE A
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROXBURGHINE A
Role
alias
Source
HERB_v2
Preferred
No
Name
Roxburghin
Role
alias
Source
HERB_v2
Preferred
No
Name
Roxburghin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roxburghin D
Role
alias
Source
HERB_v2
Preferred
No
Name
Roxburghin D
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roxburghine D
Role
alias
Source
HERB_v2
Preferred
No
Name
Roxburghine D
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Roxburghine X
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Roxburghine x
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
椭圆钩藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TUO YUAN GOU TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Elliptic Gambirplant*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
AC1L9C9W
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09237
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

儿茶钩藤ER CHA GOU TENGGambier Gambirplant27773-32-630908-03-3Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-DTXSID00314816ROXBURGHINE ARoxburghinRoxburghin DRoxburghine Dmethyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylateRoxburghine X椭圆钩藤TUO YUAN GOU TENGElliptic Gambirplant*AC1L9C9WC09237

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN042493HBIN042495
Tcmid
1895318954
Pub Chem
324225118701327
Tcmbank
TCMBANKIN037236TCMBANKIN032609TCMBANKIN060068
Etcm Ingredient
RoxburghineRoxburghine X
Itcmdb Generated
ITX-INGREDIENT-C1BC8866222AITX-INGREDIENT-758821E5D76CITX-INGREDIENT-8AC8EC4AC875

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3
Mol Wt
492.6230000000002
Smiles
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
Mol Log P
5.028500000000005
In Ch Ikey
SHKMVIVFLHPOSB-UHFFFAOYSA-N
Tcm Name
儿茶钩藤
Tcm Name2
ER CHA GOU TENG
Mol2 Path
/TCM_database/2007_3d_all/18968.mol2
Reference
660
Num Hdonors
2
Tcm Name En
Gambier Gambirplant
Drug Likeness
0.366
Num Hacceptors
4
Isomeric Smiles
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
Canonical Smiles
CC12C3CN4CCC5=C(C4CC3C(=CN1CCC6=C2NC7=CC=CC=C67)C(=O)OC)NC8=CC=CC=C58
Herb Alias Names
RoxburghinRoxburghine DRoxburghin DROXBURGHINE ADTXSID0031481627773-32-630908-03-3Bisindolo[2',3':3,4]pyrido[2,1-a:2',1'-g][2,7]naphthyridine-7-carboxylic acid, 5,5b,6,6a,10,11,16,16b,16c,17,19,20-dodecahydro-16b-methyl-, methyl ester, [5bR-(5b.alpha.,6a.beta.,16b.beta.,16c.alpha.)]-methyl 2-methyl-4,14,21,31-tetrazaoctacyclo(15.15.0.02,14.03,11.05,10.019,31.020,28.022,27)dotriaconta-3(11),5,7,9,15,20(28),22,24,26-nonaene-16-carboxylate
Molecular Weight
492.250
Molecular Weight
492.6 g/mol
Molecular Formula
C31H32N4O2
Molecular Formula
C31H32N4O2
Molecular Formula
C31H32N4O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.992
Quantitative Estimate Of Drug Likeness（Qed）
0.366