Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5141
- Core Entity Id
- 8903
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-olean-12-en-28-oicacid
- Name En
- Pubchem Id
- 57028404
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C30H46O3
- Molecular Weight
- 454.6950
- Inchikey
- UMYJVVZWBKIXQQ-CLYAZYHMSA-N
- Inchi
- InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21?,22-,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
- Cas Id
- Ob Score
- 21.5506
- Mol Logp
- 7.4418
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-Olean-12-En-28-Oicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Oxo-olean-12-en-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxo-olean-12-en-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-olean-12-en-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
龙脑膏香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LONG NAO GAO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Borneol Oil-Resin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
SCHEMBL8706509
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8706509
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Oxo-olean-12-en-28-oic acid龙脑膏香LONG NAO GAO XIANGBorneol Oil-ResinSCHEMBL8706509
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009430
Tcmid
16391
Sym Map
SMIT17051
Pub Chem
57028404
Tcmbank
TCMBANKIN038325TCMBANKIN059612
Itcmdb Generated
ITX-INGREDIENT-570B38CDA73CITX-INGREDIENT-709DD91AC57A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21?,22-,27+,28-,29-,30+/m1/s1
Mol Wt
454.6950000000003
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C2C1)C)C(=O)O)C
Mol Log P
7.441800000000008
Version
v1,v2
In Ch Ikey
UMYJVVZWBKIXQQ-CLYAZYHMSA-N
Ob Score
21.550631
Suppress
0
Tcm Name
龙脑膏香
Tcm Name2
LONG NAO GAO XIANG
Mol2 Path
/TCM_database/2007_3d_all/16402.mol2
Reference
622, 660,2529, 3786, 5254, 5288, 5479
Num Hdonors
1
Tcm Name En
Borneol Oil-Resin
Drug Likeness
0.419
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CCC5[C@@]4(CCC(=O)C5(C)C)C)C)(C)C)C(=O)O
Canonical Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(=O)C5(C)C)C)C)C)C(=O)O)C
Herb Alias Names
SCHEMBL8706509
Molecular Weight
454.7 g/mol
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
1