Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32085
- Core Entity Id
- 38852
- Source Entity Count
- 1
- Preferred Name
- Roxburic acid
- Name En
- Pubchem Id
- 176091
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H48O6
- Molecular Weight
- 504.7080
- Inchikey
- OTMKLLGULDKXFS-DSZNRGTLSA-N
- Inchi
- InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19-,20?,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3([C@H](CC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)O)C)[C@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.1460
- Num H Donors
- 5
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Roxburic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Roxburic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Roxburic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Roxburic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
roxburic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
108657-25-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
108657-25-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,7,19-Tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,7,19-Tetrahydroxyurs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID201339848
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID201339848
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30910805
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30910805
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,7,19-tetrahydroxy-, (2beta,3alpha,7beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-28-oic acid, 2,3,7,19-tetrahydroxy-, (2beta,3alpha,7beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
roxburicacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid108657-25-62,3,7,19-Tetrahydroxyurs-12-en-28-oic acidDTXCID201339848DTXSID30910805Urs-12-en-28-oic acid, 2,3,7,19-tetrahydroxy-, (2beta,3alpha,7beta)-roxburicacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042496
Npass
NPC299547
Tcmid
1895531926
Sym Map
SMIT26558
Pub Chem
176091
Tcmbank
TCMBANKIN034300
Etcm Ingredient
Roxburic acid
Itcmdb Generated
ITX-INGREDIENT-051AF7511B17ITX-INGREDIENT-4CD63B98AB47
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H48O6/c1-16-10-11-30(24(34)35)13-12-27(5)17(22(30)29(16,7)36)8-9-19-26(4)15-18(31)23(33)25(2,3)20(26)14-21(32)28(19,27)6/h8,16,18-23,31-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18-,19-,20?,21+,22+,23-,26-,27-,28+,29-,30+/m1/s1
Mol Wt
504.7080000000003
Smiles
CC1CCC2(CCC3(C(=CCC4C3(C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1(C)O)C)C(=O)O
Mol Log P
4.146000000000003
Version
v2
In Ch Ikey
OTMKLLGULDKXFS-DSZNRGTLSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.343
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3([C@H](CC5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)O)C)[C@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(C(CC5C4(CC(C(C5(C)C)O)O)C)O)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
108657-25-62,3,7,19-Tetrahydroxyurs-12-en-28-oic acid(1R,2R,4aS,6aR,6aR,6bR,7S,10S,11R,12aS,14bR)-1,7,10,11-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidDTXSID30910805Urs-12-en-28-oic acid, 2,3,7,19-tetrahydroxy-, (2beta,3alpha,7beta)-DTXCID201339848
Molecular Weight
504.350
Molecular Weight
504.7 g/mol
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Molecular Formula
C30H48O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.435
Quantitative Estimate Of Drug Likeness（Qed）
0.343