Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3865
- Core Entity Id
- 7482
- Source Entity Count
- 1
- Preferred Name
- 3alpha-trans-feruloyloxy-2alpha-hydroxyurs-12-en-28-oicacid
- Name En
- Pubchem Id
- 21592449
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1C)C)C(=O)O
- Molecular Formula
- C40H56O7
- Molecular Weight
- 648.8810
- Inchikey
- LOYUSEWSBJOCNL-MOAGUHGXSA-N
- Inchi
- InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,28-,30+,31-,33+,34-,37+,38-,39-,40+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.0388
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-alpha-trans-Feruloyloxy-2-alpha-hydroxyurs-12-en-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3alpha-trans-feruloyloxy-2alpha-hydroxyurs-12-en-28-oicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3alpha-trans-feruloyloxy-2alpha-hydroxyurs-12-en-28-oicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
351333-71-6
Role
alias
Source
HERB_v2
Preferred
No
Name
351333-71-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201111363
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201111363
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (2I+/-,3I+/-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (2I+/-,3I+/-)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-alpha-trans-Feruloyloxy-2-alpha-hydroxyurs-12-en-28-oic acid351333-71-6DTXSID201111363Urs-12-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (2I+/-,3I+/-)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007968
Tcmid
7784
Sym Map
SMIT15396
Pub Chem
21592449
Etcm Ingredient
3-alpha-trans-Feruloyloxy-2-alpha-hydroxyurs-12-en-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-20A1CC0A0A43
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H56O7/c1-23-15-18-40(35(44)45)20-19-38(6)26(33(40)24(23)2)11-13-31-37(5)22-28(42)34(36(3,4)30(37)16-17-39(31,38)7)47-32(43)14-10-25-9-12-27(41)29(21-25)46-8/h9-12,14,21,23-24,28,30-31,33-34,41-42H,13,15-20,22H2,1-8H3,(H,44,45)/b14-10+/t23-,24+,28-,30+,31-,33+,34-,37+,38-,39-,40+/m1/s1
Mol Wt
648.8810000000002
Mol Log P
8.03880000000001
In Ch Ikey
LOYUSEWSBJOCNL-MOAGUHGXSA-N
Num Hdonors
3
Drug Likeness
0.168
Num Hacceptors
6
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
DTXSID201111363351333-71-6Urs-12-en-28-oic acid, 2-hydroxy-3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (2I+/-,3I+/-)-
Molecular Weight
648.400
Molecular Formula
C40H56O7
Molecular Formula
C40H56O7
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.920
Quantitative Estimate Of Drug Likeness（Qed）
0.168