Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23798
- Core Entity Id
- 29637
- Source Entity Count
- 1
- Preferred Name
- Kihadanin b
- Name En
- Pubchem Id
- 156766
- Smiles Canonical
- CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
- Molecular Formula
- C26H30O9
- Molecular Weight
- 486.5170
- Inchikey
- LUSHRJRLUBDDTB-KNQGVANASA-N
- Inchi
- InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14+,17?,18+,19-,23-,24+,25+,26-/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.7605
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kihadanin B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Kihadanin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kihadanin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kihadanin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kihadanin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kihadanin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
73793-68-7
Role
alias
Source
HERB_v2
Preferred
No
Name
73793-68-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761953
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040761953
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-64742
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-64742
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80994771
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80994771
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7784
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7784
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-122959
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-122959
Role
alias
Source
HERB_v2
Preferred
No
Name
Khadanin B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Khadanin B
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione,1-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1R,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione,1-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1R,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione73793-68-7AKOS040761953DA-64742DTXSID80994771FS-7784HY-122959Khadanin BOxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione,1-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1R,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032184
Npass
NPC93349
Tcmid
12222
Sym Map
SMIT16187
Tcm Id
3168
Pub Chem
156766
Tcmbank
TCMBANKIN047092
Etcm Ingredient
Kihadanin B
Itcmdb Generated
ITX-INGREDIENT-C53D97BEC961
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,17-19,29H,6,9,11H2,1-5H3/t13-,14+,17?,18+,19-,23-,24+,25+,26-/m1/s1
Mol Wt
486.5170000000002
Smiles
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
Mol Log P
1.760499999999999
Version
v1,v2
In Ch Ikey
LUSHRJRLUBDDTB-KNQGVANASA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/12226.mol2
Reference
1521, 4825
Num Hdonors
1
Drug Likeness
0.335
Num Hacceptors
9
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C
Canonical Smiles
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)C)C
Herb Alias Names
73793-68-7(1R,2R,4S,7R,8S,11R,12R,18R)-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trioneKhadanin BDTXSID80994771AKOS040761953FS-7784DA-64742Oxireno(4,4a)-2-benzopyrano(6,5-g)(2)benzoxepin-3,5,9(3aH,4bH,6H)-trione,1-(2,5-dihydro-5-hydroxy-2-oxo-3-furanyl)-1,6a,7,11a,11b,12,13,13a-octahydro-4b,7,7,11a,13a-pentamethyl-, (1R,3aS,4aR,4bR,6aR,11aR,11bR,13aS)-HY-122959
Molecular Weight
486.190
Molecular Weight
486.5 g/mol
Molecule Formula
C26H30O9
Molecular Formula
C26H30O9
Molecular Formula
C26H30O9
Molecular Formula
C26H30O9
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.942
Quantitative Estimate Of Drug Likeness（Qed）
0.452