Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9920
- Core Entity Id
- 14194
- Source Entity Count
- 1
- Preferred Name
- Ajugalide e
- Name En
- Pubchem Id
- 44662927
- Smiles Canonical
- CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)OC(=O)C
- Molecular Formula
- C31H46O9
- Molecular Weight
- 562.7000
- Inchikey
- GFPSWBAAJFSDOH-WXKJYEQQSA-N
- Inchi
- InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15?,16?,18?,19?,21-,23+,24?,25?,26+,28+,29+,30+,31+/m0/s1
- Isomeric Smiles
- CC1C(C(OC1=O)C)C[C@H]([C@@](C)(C2CC[C@@]3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(CC([C@@H](C5)O)O)C)C)O)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4614
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ajugalide E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ajugalide E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ajugalide e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ajugalide e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
台湾筋骨草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN JIN GU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Bugle*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta,5beta,9xi,17xi,22R,24xi)-2,3,14,20-tetrahydroxy-6,26-dioxo-26,28-epoxystigmast-7-en-22-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta,5beta,9xi,17xi,22R,24xi)-2,3,14,20-tetrahydroxy-6,26-dioxo-26,28-epoxystigmast-7-en-22-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
866016-98-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
866016-98-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS030486944
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS030486944
Role
alias
Source
HERB_v2
Preferred
No
Name
STL565361
Role
alias
Source
itcmdb_public
Preferred
No
Name
STL565361
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾筋骨草TAI WAN JIN GU CAOTaiwan Bugle*(3beta,5beta,9xi,17xi,22R,24xi)-2,3,14,20-tetrahydroxy-6,26-dioxo-26,28-epoxystigmast-7-en-22-yl acetate866016-98-0AKOS030486944STL565361
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014973
Tcmid
799
Pub Chem
44662927
Tcmbank
TCMBANKIN048505
Etcm Ingredient
Ajugalide E
Itcmdb Generated
ITX-INGREDIENT-CF55CEA19C97
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H46O9/c1-15-18(16(2)39-27(15)36)11-26(40-17(3)32)30(6,37)25-8-10-31(38)20-12-22(33)21-13-23(34)24(35)14-28(21,4)19(20)7-9-29(25,31)5/h12,15-16,18-19,21,23-26,34-35,37-38H,7-11,13-14H2,1-6H3/t15?,16?,18?,19?,21-,23+,24?,25?,26+,28+,29+,30+,31+/m0/s1
Mol Wt
562.7000000000003
Mol Log P
2.461400000000002
In Ch Ikey
GFPSWBAAJFSDOH-WXKJYEQQSA-N
Tcm Name
台湾筋骨草
Tcm Name2
TAI WAN JIN GU CAO
Mol2 Path
/TCM_database/2007_3d_all/00799.mol2
Reference
4483
Num Hdonors
4
Tcm Name En
Taiwan Bugle*
Drug Likeness
0.371
Num Hacceptors
9
Isomeric Smiles
CC1C(C(OC1=O)C)C[C@H]([C@@](C)(C2CC[C@@]3([C@@]2(CCC4C3=CC(=O)[C@H]5[C@@]4(CC([C@@H](C5)O)O)C)C)O)O)OC(=O)C
Canonical Smiles
CC1C(C(OC1=O)C)CC(C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O)OC(=O)C
Herb Alias Names
866016-98-0STL565361AKOS030486944(3beta,5beta,9xi,17xi,22R,24xi)-2,3,14,20-tetrahydroxy-6,26-dioxo-26,28-epoxystigmast-7-en-22-yl acetate
Molecular Weight
562.310
Molecular Weight
562.7 g/mol
Molecular Formula
C31H46O9
Molecular Formula
C31H46O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.921
Quantitative Estimate Of Drug Likeness（Qed）
0.293