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
- 37532
- Core Entity Id
- 56422
- Source Entity Count
- 1
- Preferred Name
- (10r)-15-methoxypinusolidicacid
- Name En
- Pubchem Id
- 93476677
- Smiles Canonical
- CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O
- Molecular Formula
- C21H30O5
- Molecular Weight
- 362.4660
- Inchikey
- OREKSZUASHFFQA-RMEVAOCFSA-N
- Inchi
- InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17+,20+,21-/m0/s1
- Isomeric Smiles
- C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C[C@@H](OC3=O)OC)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0858
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(10R)-15-Methoxypinusolidic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(10R)-15-Methoxypinusolidic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(10r)-15-methoxypinusolidicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(10r)-15-methoxypinusolidicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
台湾翠柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN CUI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Incense Cedar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(10R)-15-Methoxypinusolidic acid台湾翠柏TAI WAN CUI BAITaiwan Incense Cedar
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN000195
Tcmid
14062
Pub Chem
93476677
Tcmbank
TCMBANKIN013709
Etcm Ingredient
(10R)-15-Methoxypinusolidic acid
Itcmdb Generated
ITX-INGREDIENT-51DEE12BEDB1ITX-INGREDIENT-71486BC5F611
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17+,20+,21-/m0/s1
Mol Wt
362.4660000000001
Mol Log P
4.085800000000003
In Ch Ikey
OREKSZUASHFFQA-RMEVAOCFSA-N
Tcm Name
台湾翠柏
Tcm Name2
TAI WAN CUI BAI
Mol2 Path
/TCM_database/2007_3d_all/14069.mol2
Reference
4297
Num Hdonors
1
Tcm Name En
Taiwan Incense Cedar
Drug Likeness
0.589
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=C[C@@H](OC3=O)OC)(C)C(=O)O
Canonical Smiles
CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O
Molecular Weight
366.200
Molecular Formula
C20H30O6
Molecular Formula
C21H30O5
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.698
Quantitative Estimate Of Drug Likeness（Qed）
0.752