Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24029
- Core Entity Id
- 29893
- Source Entity Count
- 1
- Preferred Name
- Kwangsine
- Name En
- Pubchem Id
- 5318907
- Smiles Canonical
- CC1=C2C(=C3C(=C1)C4=C(N3)C=CC(=C4C5=C(C=CC6=C5C7=CC(=C8C(=C7N6)C=CC(O8)(C)C)C)O)O)C=CC(O2)(C)C
- Molecular Formula
- C36H32N2O4
- Molecular Weight
- 556.6620
- Inchikey
- JUZFPCZRWOCBHX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H32N2O4/c1-17-15-21-27-23(37-31(21)19-11-13-35(3,4)41-33(17)19)7-9-25(39)29(27)30-26(40)10-8-24-28(30)22-16-18(2)34-20(32(22)38-24)12-14-36(5,6)42-34/h7-16,37-40H,1-6H3
- Isomeric Smiles
- CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C(=C(C=C4)O)C5=C(C=CC6=C5C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C)O
- Cas Id
- Ob Score
- 45.9695
- Mol Logp
- 9.0190
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kwangsine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kwangsine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Kwangsine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kwangsine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Kwangsine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol
Role
alias
Source
TCMBank
Preferred
No
Name
7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[6,5-i]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[6,5-i]carbazol-8-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSXFY
Role
alias
Source
TCMBank
Preferred
No
Name
kwangsine
Role
alias
Source
TCMBank
Preferred
No
Name
广西九里香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUANG XI JIU LI XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Kwangsi Jasminorange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[3,2-a]carbazol-8-ol7-(8-hydroxy-3,3,5-trimethyl-11H-pyrano[6,5-i]carbazol-7-yl)-3,3,5-trimethyl-11H-pyrano[6,5-i]carbazol-8-olAC1NSXFY广西九里香GUANG XI JIU LI XIANGKwangsi Jasminorange
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032447
Npass
NPC11421
Tcmid
12391
Tcmsp
MOL003854
Sym Map
SMIT05865SMIT16231
Pub Chem
5318907
Tcmbank
TCMBANKIN008520TCMBANKIN053657
Etcm Ingredient
Kwangsine
Itcmdb Generated
ITX-INGREDIENT-F07A008533EBITX-INGREDIENT-9E4CD9E8437A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C36H32N2O4/c1-17-15-21-27-23(37-31(21)19-11-13-35(3,4)41-33(17)19)7-9-25(39)29(27)30-26(40)10-8-24-28(30)22-16-18(2)34-20(32(22)38-24)12-14-36(5,6)42-34/h7-16,37-40H,1-6H3
Mol Wt
556.6620000000004
Smiles
CC1=C2C(=C3C(=C1)C4=C(N3)C=CC(=C4C5=C(C=CC6=C5C7=CC(=C8C(=C7N6)C=CC(O8)(C)C)C)O)O)C=CC(O2)(C)C
Mol Log P
9.019039999999999
Version
v1,v2
In Ch Ikey
JUZFPCZRWOCBHX-UHFFFAOYSA-N
Ob Score
45.96952345.9695232845.97
Suppress
1
Tcm Name
广西九里香
Tcm Name2
GUANG XI JIU LI XIANG
Mol2 Path
/TCM_database/2003_3d_all/4782.mol2
Reference
863
Num Hdonors
4
Tcm Name En
Kwangsi Jasminorange
Drug Likeness
0.163
Num Hacceptors
4
Isomeric Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C(=C(C=C4)O)C5=C(C=CC6=C5C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C)O
Molecule Weight
556.7
Canonical Smiles
CC1=CC2=C(C3=C1OC(C=C3)(C)C)NC4=C2C(=C(C=C4)O)C5=C(C=CC6=C5C7=C(N6)C8=C(C(=C7)C)OC(C=C8)(C)C)O
Molecular Weight
556.240
Molecular Weight
556.7
Molecule Formula
C36H32N2O4
Molecular Formula
C36H32N2O4
Molecular Formula
C36H32N2O4
Molecular Formula
C36H32N2O4
Num Rotatable Bonds
1
Link Ingredient Id
5865.0
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.163