Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31240
- Core Entity Id
- 37909
- Source Entity Count
- 1
- Preferred Name
- Quassinoid pc03-579b
- Name En
- Pubchem Id
- 5320822
- Smiles Canonical
- CCC(C)C(=O)OC1C2C3(CC3)C(C4(C5C2(CO4)C(CC6=C(C=CC(=C56)C)C)OC1=O)O)O
- Molecular Formula
- C26H32O7
- Molecular Weight
- 456.5350
- Inchikey
- STRRLWSZGQUEPP-UBDAASKWSA-N
- Inchi
- InChI=1S/C26H32O7/c1-5-12(2)21(27)33-18-20-24(8-9-24)23(29)26(30)19-17-14(4)7-6-13(3)15(17)10-16(32-22(18)28)25(19,20)11-31-26/h6-7,12,16,18-20,23,29-30H,5,8-11H2,1-4H3/t12?,16-,18-,19-,20+,23-,25-,26+/m1/s1
- Isomeric Smiles
- CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]([C@@H]3C5=C(C=CC(=C5C[C@H]4OC1=O)C)C)([C@@H](C26CC6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3025
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Quassinoid PC03-579B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Quassinoid PC03-579B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Quassinoid pc03-579b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Quassinoid pc03-579b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
高樗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO CHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
High Ailanthus*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
高樗GAO CHUHigh Ailanthus*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041474
Tcmid
18287
Pub Chem
5320822
Tcmbank
TCMBANKIN044499
Etcm Ingredient
Quassinoid PC03-579B
Itcmdb Generated
ITX-INGREDIENT-7D02BE8A4BA6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C26H32O7/c1-5-12(2)21(27)33-18-20-24(8-9-24)23(29)26(30)19-17-14(4)7-6-13(3)15(17)10-16(32-22(18)28)25(19,20)11-31-26/h6-7,12,16,18-20,23,29-30H,5,8-11H2,1-4H3/t12?,16-,18-,19-,20+,23-,25-,26+/m1/s1
Mol Wt
456.5350000000003
Mol Log P
2.302540000000001
In Ch Ikey
STRRLWSZGQUEPP-UBDAASKWSA-N
Tcm Name
高樗
Tcm Name2
GAO CHU
Mol2 Path
/TCM_database/2007_3d_all/18301.mol2
Reference
2051
Num Hdonors
2
Tcm Name En
High Ailanthus*
Drug Likeness
0.673
Num Hacceptors
7
Isomeric Smiles
CCC(C)C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@@]([C@@H]3C5=C(C=CC(=C5C[C@H]4OC1=O)C)C)([C@@H](C26CC6)O)O
Canonical Smiles
CCC(C)C(=O)OC1C2C3(CC3)C(C4(C5C2(CO4)C(CC6=C(C=CC(=C56)C)C)OC1=O)O)O
Molecular Weight
456.210
Molecular Formula
C26H32O7
Molecular Formula
C26H32O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.970
Quantitative Estimate Of Drug Likeness（Qed）
0.673