Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9894
- Core Entity Id
- 14165
- Source Entity Count
- 1
- Preferred Name
- Ailantinol f
- Name En
- Pubchem Id
- 10926539
- Smiles Canonical
- CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)O)C)C)O
- Molecular Formula
- C20H26O6
- Molecular Weight
- 362.4220
- Inchikey
- KSVXQRSKFJWVOH-QCLZPWDHSA-N
- Inchi
- InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8,10-13,17,21,23H,5-7H2,1-4H3/t8-,10+,11+,12+,13-,17+,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9513
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ailantinol F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ailantinol F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ailantinol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ailantinol f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
樗白皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHU BAI PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tree of Heaven Ailanthus Bast
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-Dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-14-ene-3,11,16-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
165192-24-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
165192-24-5
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
樗白皮CHU BAI PITree of Heaven Ailanthus Bast(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-Dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-14-ene-3,11,16-trione165192-24-5
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN014945
Npass
NPC288685
Tcmid
779
Pub Chem
10926539
Tcmbank
TCMBANKIN044098
Etcm Ingredient
Ailantinol F
Itcmdb Generated
ITX-INGREDIENT-CF03673BC3D4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O6/c1-8-5-12(21)18(25)20(4)10(8)6-13-19(3)11(7-14(22)26-13)9(2)15(23)16(24)17(19)20/h8,10-13,17,21,23H,5-7H2,1-4H3/t8-,10+,11+,12+,13-,17+,19-,20+/m1/s1
Mol Wt
362.4220000000001
Mol Log P
1.9513
In Ch Ikey
KSVXQRSKFJWVOH-QCLZPWDHSA-N
Tcm Name
樗白皮
Tcm Name2
CHU BAI PI
Mol2 Path
/TCM_database/2007_3d_all/00779.mol2
Reference
4332
Num Hdonors
2
Tcm Name En
Tree of Heaven Ailanthus Bast
Drug Likeness
0.639
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(=O)O3)C)O)C)C)O
Canonical Smiles
CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)O)C)C)O
Herb Alias Names
(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-Dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-ene-3,11,16-trione(1S,2S,4S,6R,7S,9R,13R,17S)-4,15-dihydroxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadec-14-ene-3,11,16-trione165192-24-5
Molecular Weight
362.170
Molecular Weight
362.4 g/mol
Molecular Formula
C20H26O6
Molecular Formula
C20H26O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.444
Quantitative Estimate Of Drug Likeness（Qed）
0.516