ITCMDBv1
IngredientID 16544

Delcorine

C26H41NO7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16544
Core Entity Id
21558
Source Entity Count
1
Preferred Name
Delcorine
Name En
Pubchem Id
101630689
Smiles Canonical
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC)COC
Molecular Formula
C26H41NO7
Molecular Weight
479.6140
Inchikey
XTLROSDJDZHIIK-VIGIWSGCSA-N
Inchi
InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC
Cas Id
52358-55-1
Ob Score
7.5205
Mol Logp
1.2907
Num H Donors
1
Num H Acceptors
8
Num Rotatable Bonds
6
Drug Likeness
0.6110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delcorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Delcorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delcorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delcorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delcorine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
52358-55-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
52358-55-1
Role
alias
Source
HERB_v2
Preferred
No
Name
BPBio1_000801
Role
alias
Source
itcmdb_public
Preferred
No
Name
BPBio1_000801
Role
alias
Source
HERB_v2
Preferred
No
Name
BSPBio_000727
Role
alias
Source
itcmdb_public
Preferred
No
Name
BSPBio_000727
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331614
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331614
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2234P24
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2234P24
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002153941
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002153941
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00017000-01
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick-09C05
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000664
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick3_000664
Role
alias
Source
itcmdb_public
Preferred
No
Name
delcorine
Role
alias
Source
TCMBank
Preferred
No
Name
光飞燕草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG FEI YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Light Larkspur*
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-ol52358-55-1BPBio1_000801BSPBio_000727DTXSID50331614HMS2234P24MLS002153941NCGC00017000-01Prestwick-09C05Prestwick3_000664光飞燕草GUANG FEI YAN CAOLight Larkspur*

Cross References

Trusted external identifiers retained for this final record.

Cas
52358-55-1
Herb
HBIN023121
Npass
NPC28654
Tcmid
5002
Tcmsp
MOL002385
Sym Map
SMIT04637SMIT14967
Pub Chem
101630689118701198119726034359763441724671396071452710
Tcmbank
TCMBANKIN019831TCMBANKIN050801
Etcm Ingredient
Delcorine
Itcmdb Generated
ITX-INGREDIENT-DD2A80C0A359ITX-INGREDIENT-6A6C652D3F52

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26-/m1/s1
Mol Wt
479.6140000000003
Cas Id
52358-55-1
Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC)COC
Mol Log P
1.290700000000002
Version
v1,v2
In Ch Ikey
XTLROSDJDZHIIK-VIGIWSGCSA-N
Ob Score
7.5205395587.520547.521
Suppress
1
Tcm Name
光飞燕草
Tcm Name2
GUANG FEI YAN CAO
Mol2 Path
/TCM_database/2003_3d_all/2102.mol2
Reference
658
Num Hdonors
1
Tcm Name En
Light Larkspur*
Drug Likeness
0.611
Num Hacceptors
8
Isomeric Smiles
CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]5(C31)[C@]6(C[C@@H]([C@H]7C[C@@H]4[C@@H]6[C@H]7OC)OC)OCO5)O)OC)COC
Molecule Weight
479.68
Canonical Smiles
CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)O)OC)COC
Herb Alias Names
52358-55-1(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-olDTXSID50331614MLS002153941Prestwick3_000664BSPBio_000727BPBio1_000801HMS2234P24(1S,2R,3R,4S,5R,6S,8R,12S,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo(10.7.2.12,5.01,13.03,8.08,12.016,20)docosan-21-ol
Molecular Weight
479.290
Molecular Weight
479.61
Molecule Formula
C26H41NO7
Molecular Formula
C26H41NO7
Molecular Formula
C26H41NO7
Molecular Formula
C26H41NO7
Num Rotatable Bonds
6
Link Ingredient Id
4637.0
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.611