Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11495
- Core Entity Id
- 15944
- Source Entity Count
- 1
- Preferred Name
- Artanomaloide
- Name En
- Pubchem Id
- 102005656
- Smiles Canonical
- CC1=C2C(C3C(C(C1)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
- Molecular Formula
- C32H36O8
- Molecular Weight
- 548.6320
- Inchikey
- QRRHSLGZWSABSR-XTIPOATKSA-N
- Inchi
- InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29-,30+,31+,32-/m0/s1
- Isomeric Smiles
- CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)[C@@]4(C[C@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
- Cas Id
- 112823-41-3
- Ob Score
- Mol Logp
- 3.5365
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.2290
- Polar Surface Area
- 110.0000
- Molecular Volume
- 346.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artanomaloide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artanomaloide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
artanomaloide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
artanomaloide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
112823-41-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
112823-41-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763334
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763334
Role
alias
Source
HERB_v2
Preferred
No
Name
F94166
Role
alias
Source
HERB_v2
Preferred
No
Name
F94166
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
112823-41-3AKOS040763334F94166
Cross References
Trusted external identifiers retained for this final record.
Cas
112823-41-3
Herb
HBIN016925
Tcmid
1781
Tcm Id
6624
Pub Chem
102005656163006036
Tcmbank
TCMBANKIN041709
Etcm Ingredient
artanomaloide
Itcmdb Generated
ITX-INGREDIENT-3AEA52CB7DBA
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
In Ch I
InChI=1S/C32H36O8/c1-14-11-19(34)21-15(2)12-20(38-17(4)33)23-25(22(14)21)40-28(36)32(23)13-31-10-9-29(32,5)26(31)24-18(7-8-30(31,6)37)16(3)27(35)39-24/h9-11,18,20,22-26,37H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29-,30+,31+,32-/m0/s1
Mol Wt
548.6320000000004
Cas Id
112823-41-3
Smiles
CC1=C2C(C3C(C(C1)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
37 Flag
37
C Count
30
Mol Log P
3.536500000000002
N Count
0
O Count
7
P Count
0
S Count
0
In Ch Ikey
QRRHSLGZWSABSR-XTIPOATKSA-N
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/artanomaloide.mol2
Reference
660
Num Hdonors
1
Num H Donors
2
Drug Likeness
0.229
Num Hacceptors
8
Isomeric Smiles
CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)C)[C@@]4(C[C@]56C=C[C@]4([C@@H]5[C@@H]7[C@@H](CC[C@@]6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
Num H Acceptors
7
Canonical Smiles
CC1=C2C(C3C(C(C1)OC(=O)C)C4(CC56C=CC4(C5C7C(CCC6(C)O)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C
Herb Alias Names
112823-41-3AKOS040763334F94166
Molecular Weight
548.240
Molecular Volume
346
Molecular Weight
548.62
Molecular Formula
C32H36O8
Molecular Formula
C32H36O8
Molecular Formula
C32H36O8
Num Rotatable Bonds
1
Num Rotatable Bonds
0
Molecular Polar Surface Area
110
Fda Maximum Daily Dose (Fdamdd)
0.884
Quantitative Estimate Of Drug Likeness（Qed）
0.227