Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39146
- Core Entity Id
- 71091
- Source Entity Count
- 1
- Preferred Name
- 19,24-dihydroxyurs-12-en-3-one-28-oic acid
- Name En
- Pubchem Id
- 10600994
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O
- Molecular Formula
- C30H46O5
- Molecular Weight
- 486.6930
- Inchikey
- DICFMPCEXYENLE-OGHVSZAPSA-N
- Inchi
- InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,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(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3850
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
19,24-Dihydroxyurs-12-en-3-one-28-oic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19,24-dihydroxyurs-12-en-3-one-28-oic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
19,24-dihydroxyurs-12-en-3-one-28-oic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19,24-dihydroxyurs-12-en-3-one-28-oic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
19,24-dihydroxyurs-12-en-3-one-28-oicacid
Role
alias
Source
TCMBank
Preferred
No
Name
19alpha,24-dihydroxyurs-12-en-3-on-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
19alpha,24-dihydroxyurs-12-en-3-on-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50253117
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50253117
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL494111
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL494111
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD179403
Role
alias
Source
HERB_v2
Preferred
No
Name
PD179403
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid19,24-dihydroxyurs-12-en-3-one-28-oicacid19alpha,24-dihydroxyurs-12-en-3-on-28-oic acidBDBM50253117CHEMBL494111PD179403
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002157
Npass
NPC148964
Tcmid
258676176
Pub Chem
10600994
Tcmbank
TCMBANKIN041497
Etcm Ingredient
19,24-Dihydroxyurs-12-en-3-one-28-oic acid
Itcmdb Generated
ITX-INGREDIENT-78031BC424F8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O5/c1-18-9-14-30(24(33)34)16-15-27(4)19(23(30)29(18,6)35)7-8-21-25(2)12-11-22(32)26(3,17-31)20(25)10-13-28(21,27)5/h7,18,20-21,23,31,35H,8-17H2,1-6H3,(H,33,34)/t18-,20-,21-,23-,25+,26-,27-,28-,29-,30+/m1/s1
Mol Wt
486.6930000000003
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O
Mol Log P
5.385000000000005
In Ch Ikey
DICFMPCEXYENLE-OGHVSZAPSA-N
Mol2 Path
/TCM_database/2007_3d_all/06177.mol2
Reference
749
Num Hdonors
3
Drug Likeness
0.455
Num Hacceptors
4
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)[C@]5(C)CO)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(=O)C5(C)CO)C)C)C2C1(C)O)C)C(=O)O
Herb Alias Names
CHEMBL49411119alpha,24-dihydroxyurs-12-en-3-on-28-oic acidBDBM50253117PD179403(1R,2R,4aS,6aR,6aS,6bR,8aR,9S,12aR,14bS)-1-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Molecular Weight
486.330
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Molecular Formula
C30H46O5
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.486
Quantitative Estimate Of Drug Likeness（Qed）
0.455