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
- 33577
- Core Entity Id
- 40515
- Source Entity Count
- 1
- Preferred Name
- Solidagonal acid
- Name En
- Pubchem Id
- 101285195
- Smiles Canonical
- CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CC(=C2C)C=O)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- JIKPDGHCTOSDJA-OHGCEXCKSA-N
- Inchi
- InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)16(12-21)11-17(19)20/h10,12,14,17H,6-9,11H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=C2C)C=O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7753
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5860
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Solidagonal acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Solidagonal acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Solidagonal acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
solidagonal acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
97868-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
97868-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID601349665
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID601349665
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
97868-05-8DTXSID601349665
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044324
Npass
NPC116528
Tcmid
20055
Pub Chem
101285195
Tcmbank
TCMBANKIN042014
Etcm Ingredient
Solidagonal acid
Itcmdb Generated
ITX-INGREDIENT-F2751877E2C2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)16(12-21)11-17(19)20/h10,12,14,17H,6-9,11H2,1-5H3,(H,22,23)/b13-10+/t14-,17-,19+,20+/m1/s1
Mol Wt
318.4570000000001
Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CC(=C2C)C=O)C
Mol Log P
4.775300000000004
In Ch Ikey
JIKPDGHCTOSDJA-OHGCEXCKSA-N
Mol2 Path
/TCM_database/2007_3d_all/20071.mol2
Reference
4049
Num Hdonors
1
Drug Likeness
0.586
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CC(=C2C)C=O)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CC(=C2C)C=O)C
Herb Alias Names
DTXSID60134966597868-05-8
Molecular Weight
318.220
Molecular Weight
318.4 g/mol
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Molecular Formula
C20H30O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.123
Quantitative Estimate Of Drug Likeness（Qed）
0.586