Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26667
- Core Entity Id
- 32830
- Source Entity Count
- 1
- Preferred Name
- Morolic acid
- Name En
- Pubchem Id
- 489944
- Smiles Canonical
- CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)C
- Molecular Formula
- C30H48O3
- Molecular Weight
- 456.7110
- Inchikey
- RGZSSKBTFGNUCG-VNTGHVHSSA-N
- Inchi
- InChI=1S/C30H48O3/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/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 7.2336
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Morolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Morolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Morolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
morolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.beta.-Hydroxy-3-deoxymoronic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3.beta.-Hydroxy-3-deoxymoronic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
559-68-2
Role
alias
Source
HERB_v2
Preferred
No
Name
559-68-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463665
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL463665
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317975
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317975
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N8379
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N8379
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morolate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Morolate
Role
alias
Source
HERB_v2
Preferred
No
Name
Olean-18-en-28-oic acid,3-hydroxy-,(3b)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Olean-18-en-28-oic acid,3-hydroxy-,(3b)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3678795
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3678795
Role
alias
Source
HERB_v2
Preferred
No
Name
morolicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acid3.beta.-Hydroxy-3-deoxymoronic acid559-68-2CHEMBL463665DTXSID001317975HY-N8379MorolateOlean-18-en-28-oic acid,3-hydroxy-,(3b)-SCHEMBL3678795morolicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035764
Npass
NPC181225
Tcmid
1497131706
Pub Chem
489944
Tcmbank
TCMBANKIN000648
Etcm Ingredient
Morolic acid
Itcmdb Generated
ITX-INGREDIENT-7D38AD2284A2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H48O3/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/h18-19,21-23,31H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,27+,28-,29-,30+/m1/s1
Mol Wt
456.7110000000002
Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)C
Mol Log P
7.233600000000008
In Ch Ikey
RGZSSKBTFGNUCG-VNTGHVHSSA-N
Num Hdonors
2
Drug Likeness
0.409
Num Hacceptors
2
Isomeric Smiles
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)(C)C)C(=O)O
Canonical Smiles
CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C)C(=O)O)C
Herb Alias Names
559-68-2(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carboxylic acidCHEMBL463665Olean-18-en-28-oic acid,3-hydroxy-,(3b)-MorolateSCHEMBL3678795DTXSID001317975HY-N83793.beta.-Hydroxy-3-deoxymoronic acid
Molecular Weight
456.360
Molecular Weight
456.7 g/mol
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Molecular Formula
C30H48O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.573
Quantitative Estimate Of Drug Likeness（Qed）
0.409