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
- 24840
- Core Entity Id
- 30805
- Source Entity Count
- 1
- Preferred Name
- Longirabdacetal
- Name En
- Pubchem Id
- 102211708
- Smiles Canonical
- CC1CCC2C1CC3(C4C2(CC3(C(=C4)C(C)C)C(=O)O)C=O)CO
- Molecular Formula
- C20H28O4
- Molecular Weight
- 332.4400
- Inchikey
- BXHKMCQNOLHLPZ-NIQJFZTPSA-N
- Inchi
- InChI=1S/C20H28O4/c1-11(2)15-6-16-18(9-21)8-20(15,17(23)24)19(16,10-22)7-13-12(3)4-5-14(13)18/h6,9,11-14,16,22H,4-5,7-8,10H2,1-3H3,(H,23,24)/t12-,13-,14-,16-,18-,19-,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3([C@H]4[C@]2(C[C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.9033
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6130
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Longirabdacetal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Longirabdacetal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Longirabdacetal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
longirabdacetal
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033518
Tcmid
12964
Pub Chem
102211708
Tcmbank
TCMBANKIN048229
Etcm Ingredient
Longirabdacetal
Itcmdb Generated
ITX-INGREDIENT-5DFC72225E94
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H28O4/c1-11(2)15-6-16-18(9-21)8-20(15,17(23)24)19(16,10-22)7-13-12(3)4-5-14(13)18/h6,9,11-14,16,22H,4-5,7-8,10H2,1-3H3,(H,23,24)/t12-,13-,14-,16-,18-,19-,20+/m1/s1
Mol Wt
332.44
Smiles
CC1CCC2C1CC3(C4C2(CC3(C(=C4)C(C)C)C(=O)O)C=O)CO
Mol Log P
2.903300000000001
In Ch Ikey
BXHKMCQNOLHLPZ-NIQJFZTPSA-N
Mol2 Path
/TCM_database/2007_3d_all/12970.mol2
Reference
4067
Num Hdonors
2
Drug Likeness
0.613
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@H]2[C@@H]1C[C@]3([C@H]4[C@]2(C[C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO
Canonical Smiles
CC1CCC2C1CC3(C4C2(CC3(C(=C4)C(C)C)C(=O)O)C=O)CO
Molecular Weight
346.180
Molecular Formula
C20H26O5
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.963
Quantitative Estimate Of Drug Likeness（Qed）
0.414