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
- 38773
- Core Entity Id
- 67791
- Source Entity Count
- 1
- Preferred Name
- 15-oxolabda-8(17),13z-dien-19-oicacid
- Name En
- Pubchem Id
- 101616656
- Smiles Canonical
- CC(=CC=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
- Molecular Formula
- C20H30O3
- Molecular Weight
- 318.4570
- Inchikey
- KLAGFFXRUOBTMA-OPAWTFRDSA-N
- Inchi
- InChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,13,16-17H,2,5-9,11-12H2,1,3-4H3,(H,22,23)/b14-10-/t16-,17+,19+,20+/m0/s1
- Isomeric Smiles
- C/C(=C/C=O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7753
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
15-Oxolabda-8(17),13Z-dien-19-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15-oxolabda-8(17),13z-dien-19-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
15-oxolabda-8(17),13z-dien-19-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
日本香柏茎皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
RI BEN XIANG BAI JING PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Arborviate Stem-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15-Oxolabda-8(17),13Z-dien-19-oic acid日本香柏茎皮RI BEN XIANG BAI JING PIJapanese Arborviate Stem-bark
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001719
Tcmid
16357
Pub Chem
101616656
Tcmbank
TCMBANKIN033054
Itcmdb Generated
ITX-INGREDIENT-853D4EA5ED0C
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H30O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,13,16-17H,2,5-9,11-12H2,1,3-4H3,(H,22,23)/b14-10-/t16-,17+,19+,20+/m0/s1
Mol Wt
318.457
Mol Log P
4.775300000000004
In Ch Ikey
KLAGFFXRUOBTMA-OPAWTFRDSA-N
Tcm Name
日本香柏茎皮
Tcm Name2
RI BEN XIANG BAI JING PI
Mol2 Path
/TCM_database/2007_3d_all/16368.mol2
Reference
5352
Num Hdonors
1
Tcm Name En
Japanese Arborviate Stem-bark
Drug Likeness
0.451
Num Hacceptors
2
Isomeric Smiles
C/C(=C/C=O)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)C
Canonical Smiles
CC(=CC=O)CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C
Molecular Formula
C20H30O3
Num Rotatable Bonds
5