ITCMDBv1
IngredientID 13987

Celapanine

C30H35NO10

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 3Ingredient: 1Links: 3
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
13987
Core Entity Id
18715
Source Entity Count
1
Preferred Name
Celapanine
Name En
Pubchem Id
442518
Smiles Canonical
CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C
Molecular Formula
C30H35NO10
Molecular Weight
569.6070
Inchikey
MHXMEJIEIHJTGN-GTTNOKDOSA-N
Inchi
InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1
Isomeric Smiles
CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C
Cas Id
52658-32-9
Ob Score
30.1759
Mol Logp
3.9026
Num H Donors
0
Num H Acceptors
11
Num Rotatable Bonds
6
Drug Likeness
0.3690
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Celapanine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Celapanine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Celapanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Celapanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Celapanine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl pyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl pyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
52658-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
52658-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CZZ
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CZZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09937
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09937
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3519
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:3519
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID30282953
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID30282953
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30331859
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30331859
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
celapanine
Role
alias
Source
TCMBank
Preferred
No
Name
灯油藤子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DENG YOU TENG ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Paniculed Bittersweet Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl pyridine-3-carboxylic acid52658-32-9AC1L9CZZC09937CHEBI:3519DTXCID30282953DTXSID30331859[(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate灯油藤子DENG YOU TENG ZIPaniculed Bittersweet Seed

Cross References

Trusted external identifiers retained for this final record.

Cas
52658-32-9
Herb
HBIN020024
Tcmid
3361
Tcmsp
MOL003210
Sym Map
SMIT05326SMIT14613
Pub Chem
442518
Tcmbank
TCMBANKIN010442TCMBANKIN052300
Etcm Ingredient
Celapanine
Itcmdb Generated
ITX-INGREDIENT-123C96B2D805

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H35NO10/c1-16-9-10-21(37-17(2)32)29(6)25(40-26(34)19-8-7-12-31-14-19)23(38-18(3)33)22-24(30(16,29)41-28(22,4)5)39-27(35)20-11-13-36-15-20/h7-8,11-16,21-25H,9-10H2,1-6H3/t16?,21-,22+,23+,24+,25-,29-,30+/m0/s1
Mol Wt
569.6070000000003
Cas Id
52658-32-9
Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C
Mol Log P
3.902600000000003
Version
v1,v2
In Ch Ikey
MHXMEJIEIHJTGN-GTTNOKDOSA-N
Ob Score
30.1758838930.17588430.176
Suppress
1
Tcm Name
灯油藤子
Tcm Name2
DENG YOU TENG ZI
Mol2 Path
/TCM_database/2003_3d_all/1278.mol2
Reference
658
Num Hdonors
0
Tcm Name En
Paniculed Bittersweet Seed
Drug Likeness
0.369
Num Hacceptors
11
Isomeric Smiles
CC1CC[C@@H]([C@@]2([C@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C
Molecule Weight
569.66
Canonical Smiles
CC1CCC(C2(C13C(C(C(C2OC(=O)C4=CN=CC=C4)OC(=O)C)C(O3)(C)C)OC(=O)C5=COC=C5)C)OC(=O)C
Herb Alias Names
52658-32-9DTXSID30331859C09937[(1S,5S,6S,7R,8R,9R,12R)-5,8-diacetyloxy-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylateAC1L9CZZ(1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.0,)dodecan-7-yl pyridine-3-carboxylic acid(1R,2R,5R,6R,7R,8R,9S,12R)-5,8-Bis(acetyloxy)-12-(furan-3-carbonyloxy)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0,]dodecan-7-yl pyridine-3-carboxylic acidCHEBI:3519DTXCID30282953
Molecular Weight
569.230
Molecular Weight
569.6
Molecule Formula
C30H35NO10
Molecular Formula
C30H35NO10
Molecular Formula
C30H35NO10
Molecular Formula
C30H35NO10
Num Rotatable Bonds
6
Link Ingredient Id
5326.0
Fda Maximum Daily Dose (Fdamdd)
0.404
Quantitative Estimate Of Drug Likeness（Qed）
0.369