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: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1533
- Core Entity Id
- 4894
- Source Entity Count
- 1
- Preferred Name
- 2alpha,3beta-dihydroxyurs-12,19-dien-23,28-oic acid
- Name En
- Pubchem Id
- 5316840
- Smiles Canonical
- [C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C(C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[C@@]2([H])C(O[H])=O)[C@@]2([H])C([H])([H])C3([H])[H])[C@@]34C([ H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C(=O)O[H])(C([H])([H])[H])[C@@]1([H])O[H]
- Molecular Formula
- C30H44O6
- Molecular Weight
- 500.6760
- Inchikey
- YCDVYLFMVOQPOQ-SOOBWSNPSA-N
- Inchi
- InChI=1S/C30H44O6/c1-15-13-18(25(33)34)17-9-11-28(4)19(23(17)16(15)2)7-8-21-27(3)14-20(31)24(32)30(6,26(35)36)22(27)10-12-29(21,28)5/h7,17-18,20-24,31-32H,8-14H2,1-6H3,(H,33,34)(H,35,36)/t17?,18-,20?,21?,22?,23?,24+,27-,28?,29-,30+/m1/s1
- Isomeric Smiles
- CC1=C(C2C(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)[C@@H](C1)C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 5.0451
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2alpha,3beta-Dihydroxyurs-12,19-dien-23,28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2alpha,3beta-Dihydroxyurs-12,19-dien-23,28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2alpha,3beta-dihydroxyurs-12,19-dien-23,28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2alpha,3beta-dihydroxyurs-12,19-dien-23,28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛萼梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO E MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
HairysepaI Raspberry
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2α,3β-dihydroxyurs-12,19-dien-23,28-oicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛萼梅MAO E MEIHairysepaI Raspberry2α,3β-dihydroxyurs-12,19-dien-23,28-oicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005232
Npass
NPC276719
Tcmid
258686169
Pub Chem
5316840
Tcmbank
TCMBANKIN049896
Etcm Ingredient
2alpha,3beta-Dihydroxyurs-12,19-dien-23,28-oic acid
Itcmdb Generated
ITX-INGREDIENT-F80B5F6FF835
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H44O6/c1-15-13-18(25(33)34)17-9-11-28(4)19(23(17)16(15)2)7-8-21-27(3)14-20(31)24(32)30(6,26(35)36)22(27)10-12-29(21,28)5/h7,17-18,20-24,31-32H,8-14H2,1-6H3,(H,33,34)(H,35,36)/t17?,18-,20?,21?,22?,23?,24+,27-,28?,29-,30+/m1/s1
Mol Wt
500.6760000000003
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@@]([H])(C(C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])[C@@]2([H])C(O[H])=O)[C@@]2([H])C([H])([H])C3([H])[H])[C@@]34C([
H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@]5([H])[C@@](C(=O)O[H])(C([H])([H])[H])[C@@]1([H])O[H]
Mol Log P
5.045100000000005
In Ch Ikey
YCDVYLFMVOQPOQ-SOOBWSNPSA-N
Tcm Name
毛萼梅
Tcm Name2
MAO E MEI
Mol2 Path
/TCM_database/2003_3d_all/2461.mol2
Reference
866
Num Hdonors
4
Tcm Name En
HairysepaI Raspberry
Drug Likeness
0.395
Num Hacceptors
4
Isomeric Smiles
CC1=C(C2C(CCC3(C2=CCC4[C@]3(CCC5[C@@]4(CC([C@@H]([C@@]5(C)C(=O)O)O)O)C)C)C)[C@@H](C1)C(=O)O)C
Canonical Smiles
CC1=C(C2C(CCC3(C2=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C)C(C1)C(=O)O)C
Molecular Weight
500.310
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Molecular Formula
C30H44O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.604
Quantitative Estimate Of Drug Likeness（Qed）
0.395