IngredientID 39969
(1s,2r,4as,6as,6ar,6br,8ar,10r,11r,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
C29H44O4
Relationship Network
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Herb: 3Ingredient: 1Target: 15Links: 27
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39969
- Core Entity Id
- 78405
- Source Entity Count
- 1
- Preferred Name
- (1s,2r,4as,6as,6ar,6br,8ar,10r,11r,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
- Name En
- Pubchem Id
- 10647480
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5=C)O)O)C)C)C2C1C)C)C(=O)O
- Molecular Formula
- C29H44O4
- Molecular Weight
- 456.6670
- Inchikey
- RDOIACMZJPLQIZ-FNVOJQHCSA-N
- Inchi
- InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16-17,19,21-24,30-31H,3,8-15H2,1-2,4-6H3,(H,32,33)/t16-,17+,19+,21-,22-,23+,24-,26+,27-,28-,29+/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(C[C@H]([C@@H](C5=C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
- Cas Id
- Ob Score
- 19.5640
- Mol Logp
- 5.5903
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,2R,4As,6As,6Ar,6Br,8Ar,10R,11R,12Ar,14Bs)-10,11-Dihydroxy-1,2,6A,6B,12A-Pentamethyl-9-Methylene-2,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydro-1H-Picene-4A-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,2R,4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,2r,4as,6as,6ar,6br,8ar,10r,11r,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,2r,4as,6as,6ar,6br,8ar,10r,11r,12ar,14bs)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,2R,4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
242794-72-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
242794-72-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha, 3beta-dihydroxy-24-nor-urs-4(23),12-dien-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2alpha, 3beta-dihydroxy-24-nor-urs-4(23),12-dien-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50250331
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50250331
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL523827
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL523827
Role
alias
Source
itcmdb_public
Preferred
No
Name
ILEKUDINOL B
Role
alias
Source
HERB_v2
Preferred
No
Name
ILEKUDINOL B
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15392167
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15392167
Role
alias
Source
itcmdb_public
Preferred
No
Name
ilekudinol b
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid(1S,2R,4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid242794-72-52alpha, 3beta-dihydroxy-24-nor-urs-4(23),12-dien-28-oic acidBDBM50250331CHEMBL523827ILEKUDINOL BSCHEMBL15392167
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003204HBIN029999
Npass
NPC87095
Tcmid
10967
Tcmsp
MOL006500
Sym Map
SMIT08108
Pub Chem
10647480
Tcmbank
TCMBANKIN001370TCMBANKIN047019
Etcm Ingredient
(1S,2R,4aS,6aS,6aR,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-692C16654FCD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C29H44O4/c1-16-9-12-29(25(32)33)14-13-27(5)20(23(29)17(16)2)7-8-22-26(4)15-21(30)24(31)18(3)19(26)10-11-28(22,27)6/h7,16-17,19,21-24,30-31H,3,8-15H2,1-2,4-6H3,(H,32,33)/t16-,17+,19+,21-,22-,23+,24-,26+,27-,28-,29+/m1/s1
Mol Wt
456.6670000000002
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5=C)O)O)C)C)C2C1C)C)C(=O)O
Mol Log P
5.590300000000005
Version
v1,v2
In Ch Ikey
RDOIACMZJPLQIZ-FNVOJQHCSA-N
Ob Score
19.56419.5641056819.564106
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10969.mol2
Reference
2160
Num Hdonors
3
Drug Likeness
0.45
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5=C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Molecule Weight
456.73
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5=C)O)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
ILEKUDINOL BCHEMBL523827(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidSCHEMBL15392167BDBM502503312alpha, 3beta-dihydroxy-24-nor-urs-4(23),12-dien-28-oic acid242794-72-5
Molecular Weight
456.320
Molecular Weight
456.73
Molecular Formula
C29H44O4
Molecular Formula
C29H44O4
Molecular Formula
C29H44O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.515
Quantitative Estimate Of Drug Likeness（Qed）
0.450