ITCMDBv1
IngredientID 33763

Spirolucidine

C30H49N3O2

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33763
Core Entity Id
40724
Source Entity Count
1
Preferred Name
Spirolucidine
Name En
Pubchem Id
442502
Smiles Canonical
CC1CC2CC3(C4CC2C(C1)N(C4)C)C(=O)CCC(N3)CC5CC(CC6C5CCCN6C(=O)C)C
Molecular Formula
C30H49N3O2
Molecular Weight
483.7410
Inchikey
DOAGKNAZGHOTJU-PALKDTOHSA-N
Inchi
InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1
Isomeric Smiles
C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C
Cas Id
Ob Score
Mol Logp
4.4959
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Spirolucidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spirolucidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spirolucidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
光亮石松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG LIANG SHI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shining Clubmoss*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,6R,6'R,8S,9R,11S)-6'-[[(4aR,5R,7S,8aS)-1-acetyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-3,6-dimethylspiro[3-azatricyclo[6.2.2.04,9]dodecane-11,2'-piperidine]-3'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,4S,6R,6'R,8S,9R,11S)-6'-[[(4aR,5R,7S,8aS)-1-acetyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-3,6-dimethylspiro[3-azatricyclo[6.2.2.04,9]dodecane-11,2'-piperidine]-3'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
89647-79-0
Role
alias
Source
HERB_v2
Preferred
No
Name
89647-79-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09903
Role
alias
Source
HERB_v2
Preferred
No
Name
C09903
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9240
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9240
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80282943
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80282943
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80331849
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80331849
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

光亮石松GUANG LIANG SHI SONGShining Clubmoss*(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one(1R,4S,6R,6'R,8S,9R,11S)-6'-[[(4aR,5R,7S,8aS)-1-acetyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-3,6-dimethylspiro[3-azatricyclo[6.2.2.04,9]dodecane-11,2'-piperidine]-3'-one89647-79-0C09903CHEBI:9240DTXCID80282943DTXSID80331849

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN044568
Tcmid
20187
Pub Chem
442502
Tcmbank
TCMBANKIN044188

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H49N3O2/c1-18-10-21(25-6-5-9-33(20(3)34)28(25)13-18)14-24-7-8-29(35)30(31-24)16-22-11-19(2)12-27-26(22)15-23(30)17-32(27)4/h18-19,21-28,31H,5-17H2,1-4H3/t18-,19+,21+,22-,23+,24+,25+,26+,27-,28-,30-/m0/s1
Mol Wt
483.7410000000003
Mol Log P
4.495900000000004
In Ch Ikey
DOAGKNAZGHOTJU-PALKDTOHSA-N
Tcm Name
光亮石松
Tcm Name2
GUANG LIANG SHI SONG
Mol2 Path
/TCM_database/2007_3d_all/20203.mol2
Reference
3927
Num Hdonors
1
Tcm Name En
Shining Clubmoss*
Drug Likeness
0.629
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1C[C@H]2C[C@]3([C@@H]4C[C@H]2[C@H](C1)N(C4)C)C(=O)CC[C@@H](N3)C[C@H]5C[C@@H](C[C@H]6[C@@H]5CCCN6C(=O)C)C
Canonical Smiles
CC1CC2CC3(C4CC2C(C1)N(C4)C)C(=O)CCC(N3)CC5CC(CC6C5CCCN6C(=O)C)C
Herb Alias Names
89647-79-0CHEBI:9240DTXSID80331849(1R,4S,6R,6'R,8S,9R,11S)-6'-[[(4aR,5R,7S,8aS)-1-acetyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl]methyl]-3,6-dimethylspiro[3-azatricyclo[6.2.2.04,9]dodecane-11,2'-piperidine]-3'-one(1R,2S,4S,6R,6'R,8S,9R)-6'-{[(4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl]methyl}-6,12-dimethyl-3'H-spiro[12-azatricyclo[6.2.2.0(4,9)]dodecane-2,2'-piperidin]-3'-one(1R,2S,4S,6R,6'R,8S,9R)-6'-(((4aR,5R,7S,8aS)-1-acetyl-7-methyldecahydroquinolin-5-yl)methyl)-6,12-dimethyl-3'H-spiro(12-azatricyclo(6.2.2.0(4,9))dodecane-2,2'-piperidin)-3'-one(1R,4S,6R,6'R,8S,9R,11S)-6'-(((4aR,5R,7S,8aS)-1-acetyl-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-5-yl)methyl)-3,6-dimethylspiro(3-azatricyclo(6.2.2.04,9)dodecane-11,2'-piperidine)-3'-oneDTXCID80282943C09903
Molecular Weight
483.7 g/mol
Molecular Formula
C30H49N3O2
Num Rotatable Bonds
2