Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16651
- Core Entity Id
- 21678
- Source Entity Count
- 1
- Preferred Name
- Demethylregelin
- Name En
- Pubchem Id
- 44559663
- Smiles Canonical
- CC1C(CC(C2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O)C(=O)O
- Molecular Formula
- C30H46O4
- Molecular Weight
- 470.6940
- Inchikey
- QGMNTKNSMLYTKS-BHHXOIJJSA-N
- Inchi
- InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 6.2685
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Demethylregelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Demethylregelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Demethylregelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
demethylregelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
173991-81-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
173991-81-6
Role
alias
Source
HERB_v2
Preferred
No
Name
22-Hydroxy-3-oxo-12-ursen-30-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
22-Hydroxy-3-oxo-12-ursen-30-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962395
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962395
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242250
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50242250
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518044
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518044
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10482
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10482
Role
alias
Source
itcmdb_public
Preferred
No
Name
Regelin acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Regelin acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-30-oic acid, 22-hydroxy-3-oxo-, (22alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-30-oic acid, 22-hydroxy-3-oxo-, (22alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid173991-81-622-Hydroxy-3-oxo-12-ursen-30-oic acidAKOS032962395BDBM50242250CHEMBL518044FS-10482Regelin acidUrs-12-en-30-oic acid, 22-hydroxy-3-oxo-, (22alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023257
Npass
NPC105189
Tcmid
5095
Pub Chem
44559663
Tcmbank
TCMBANKIN046282
Etcm Ingredient
Demethylregelin
Itcmdb Generated
ITX-INGREDIENT-51D512579101
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
Mol Wt
470.6940000000003
Smiles
CC1C(CC(C2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O)C(=O)O
Mol Log P
6.268500000000008
In Ch Ikey
QGMNTKNSMLYTKS-BHHXOIJJSA-N
Mol2 Path
/TCM_database/2007_3d_all/05096.mol2
Reference
4378
Num Hdonors
2
Drug Likeness
0.443
Num Hacceptors
3
Isomeric Smiles
C[C@H]1[C@@H](C[C@@H]([C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)C)O)C(=O)O
Canonical Smiles
CC1C(CC(C2(C1C3=CCC4C5(CCC(=O)C(C5CCC4(C3(CC2)C)C)(C)C)C)C)O)C(=O)O
Herb Alias Names
22-Hydroxy-3-oxo-12-ursen-30-oic acid173991-81-6CHEMBL518044Regelin acid(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acidUrs-12-en-30-oic acid, 22-hydroxy-3-oxo-, (22alpha)-BDBM50242250AKOS032962395FS-10482
Molecular Weight
470.340
Molecular Weight
470.7 g/mol
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Molecular Formula
C30H46O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.979
Quantitative Estimate Of Drug Likeness（Qed）
0.443