Relationship Network
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23714
- Core Entity Id
- 29545
- Source Entity Count
- 1
- Preferred Name
- Karacolidine
- Name En
- Pubchem Id
- 101306844
- Smiles Canonical
- CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4(C5C6O)O)OC)O)O)C
- Molecular Formula
- C22H35NO5
- Molecular Weight
- 393.5240
- Inchikey
- PFSQFYVYGQKXRF-NVIQIUFPSA-N
- Inchi
- InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-14(19)7-12(18(22)23)20(26)9-13(28-3)11-8-21(22,27)17(20)16(11)25/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13+,14-,15?,16?,17?,18?,19+,20+,21+,22?/m1/s1
- Isomeric Smiles
- CCN1C[C@@]2(CCC(C34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@]4(C5C6O)O)OC)O)O)C
- Cas Id
- Ob Score
- 60.5340
- Mol Logp
- 0.3655
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Karacolidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Karacolidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Karacolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Karacolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Karacolidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229149
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229149
Role
alias
Source
HERB_v2
Preferred
No
Name
karacolidine
Role
alias
Source
TCMBank
Preferred
No
Name
Karakolidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
karakolidine
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrolCHEBI:229149Karakolidine
Cross References
Trusted external identifiers retained for this final record.
Cas
41655-13-4
Herb
HBIN032087HBIN032091
Tcmid
12156
Tcmsp
MOL002590
Sym Map
SMIT04803SMIT16179
Tcm Id
3204
Pub Chem
1013068445318777
Tcmbank
TCMBANKIN012446TCMBANKIN025004
Etcm Ingredient
Karacolidine
Itcmdb Generated
ITX-INGREDIENT-C87B56DEC7E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H35NO5/c1-4-23-10-19(2)6-5-15(24)22-14(19)7-12(18(22)23)20(26)9-13(28-3)11-8-21(22,27)17(20)16(11)25/h11-18,24-27H,4-10H2,1-3H3/t11-,12-,13+,14-,15?,16?,17?,18?,19+,20+,21+,22?/m1/s1
Mol Wt
393.5240000000001
Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4(C5C6O)O)OC)O)O)C
Mol Log P
0.365500000000001
Version
v1,v2
In Ch Ikey
PFSQFYVYGQKXRF-NVIQIUFPSA-N
Ob Score
60.53460.53408760.53408748
Suppress
1
Num Hdonors
4
Drug Likeness
0.542
Num Hacceptors
6
Isomeric Smiles
CCN1C[C@@]2(CCC(C34[C@@H]2C[C@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@]4(C5C6O)O)OC)O)O)C
Molecule Weight
393.58
Canonical Smiles
CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4(C5C6O)O)OC)O)O)C
Herb Alias Names
CHEBI:229149(2S,5S,6S,8S,9R,13R,17R)-11-ethyl-6-methoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-2,4,8,16-tetrol
Molecular Weight
393.250
Molecular Weight
393.5 g/mol
Molecule Formula
C22H35NO5
Molecular Formula
C22H35NO5
Molecular Formula
C22H35NO5
Molecular Formula
C22H35NO5
Num Rotatable Bonds
2
Link Ingredient Id
4803.0
Fda Maximum Daily Dose (Fdamdd)
0.947
Quantitative Estimate Of Drug Likeness（Qed）
0.542