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
- 8647
- Core Entity Id
- 12780
- Source Entity Count
- 1
- Preferred Name
- 8,11,13,15-abietatetraen-19-oicacid
- Name En
- Pubchem Id
- 10542109
- Smiles Canonical
- CC(=C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
- Molecular Formula
- C20H26O2
- Molecular Weight
- 298.4260
- Inchikey
- NGBRPGLXCQJIPU-RLLQIKCJSA-N
- Inchi
- InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20+/m1/s1
- Isomeric Smiles
- CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8146
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,11,13,15-Abietatetraen-19-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8,11,13,15-abietatetraen-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8,11,13,15-abietatetraen-19-oicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,11,13,15-abietatetraen-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
8,11,13,15-Abietatetraen-19-oic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013515
Tcmid
5
Pub Chem
10542109
Tcmbank
TCMBANKIN003181
Etcm Ingredient
8,11,13,15-Abietatetraen-19-oic acid
Itcmdb Generated
ITX-INGREDIENT-C9EDBDE582F0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H26O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12,17H,1,5,7,9-11H2,2-4H3,(H,21,22)/t17-,19-,20+/m1/s1
Mol Wt
298.4259999999999
Smiles
CC(=C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
Mol Log P
4.814600000000004
In Ch Ikey
NGBRPGLXCQJIPU-RLLQIKCJSA-N
Num Hdonors
1
Drug Likeness
0.85
Num Hacceptors
1
Isomeric Smiles
CC(=C)C1=CC2=C(C=C1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C(=O)O)C
Canonical Smiles
CC(=C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)C(=O)O)C
Molecular Weight
298.190
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Molecular Formula
C20H26O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.581
Quantitative Estimate Of Drug Likeness（Qed）
0.850