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
- 3962
- Core Entity Id
- 7590
- Source Entity Count
- 1
- Preferred Name
- 3beta,22beta-dihydroxyolean-12-en-29-oicacid
- Name En
- Pubchem Id
- 21123690
- Smiles Canonical
- CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
- Molecular Formula
- C30H48O4
- Molecular Weight
- 472.7100
- Inchikey
- VVWRIMSHBALFKN-MXUJDEKRSA-N
- Inchi
- InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26+,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2060
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3beta,22beta-dihydroxyolean-12-en-29-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3beta,22beta-dihydroxyolean-12-en-29-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3β,22β-Dihydroxyolean-12-en-29-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
索拉姆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SUO LA MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Prinos-like Salacia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL1079259
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1079259
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3β,22β-Dihydroxyolean-12-en-29-oic acid索拉姆SUO LA MUPrinos-like SalaciaCHEMBL1079259
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008068
Npass
NPC263393
Tcmid
6059
Pub Chem
21123690
Tcmbank
TCMBANKIN034223TCMBANKIN060091
Itcmdb Generated
ITX-INGREDIENT-E95ECB38824F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O4/c1-25-13-14-26(2,24(33)34)17-20(25)19-7-8-22-27(3)11-10-23(32)28(4,18-31)21(27)9-12-30(22,6)29(19,5)16-15-25/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,25+,26+,27-,28-,29+,30+/m0/s1
Mol Wt
472.7100000000003
Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Mol Log P
6.206000000000008
In Ch Ikey
VVWRIMSHBALFKN-MXUJDEKRSA-N
Tcm Name
索拉姆
Tcm Name2
SUO LA MU
Mol2 Path
/TCM_database/2007_3d_all/06060.mol2
Reference
4378
Num Hdonors
3
Tcm Name En
Prinos-like Salacia
Drug Likeness
0.418
Num Hacceptors
3
Isomeric Smiles
C[C@]12CC[C@@](C[C@H]1C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Canonical Smiles
CC12CCC(CC1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)(C)C(=O)O
Herb Alias Names
CHEMBL1079259
Molecular Weight
472.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
2