ITCMDBv1
IngredientID 6812

5alpha-lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one

C30H46O3

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Herb: 2Ingredient: 1Target: 4Links: 6
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
6812
Core Entity Id
10752
Source Entity Count
1
Preferred Name
5alpha-lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Name En
Pubchem Id
21635716
Smiles Canonical
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H])C([H])([H])[C@ ]2([H])O[H])[C@@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
Molecular Formula
C30H46O3
Molecular Weight
454.6950
Inchikey
PBRWVXAYDRQRGX-HPCMVBPFSA-N
Inchi
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1
Isomeric Smiles
C[C@H](CC/C=C(\C)/CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
Cas Id
Ob Score
38.5370
Mol Logp
6.4065
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
5
Drug Likeness
0.4720
Polar Surface Area
58.0000
Molecular Volume
355.0000
Alogp
6.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
5Alpha-Lanosta-7,9(11),24-Triene-15Alpha,26-Dihydroxy-3-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5Alpha-Lanosta-7,9(11),24-Triene-15Alpha,26-Dihydroxy-3-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5alpha-Lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5alpha-Lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5alpha-lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5alpha-lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
灵芝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Ling Zhi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:213844
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:213844
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2205001
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2205001
Role
alias
Source
itcmdb_public
Preferred
No
Name
10.安神药(9-9)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tranquillizing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.养心安神药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heart-nourishing tranquillizing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

灵芝Ling Zhi(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-oneCHEBI:213844CHEMBL220500110.安神药(9-9)tranquillizing medicinal2.养心安神药(6-6)heart-nourishing tranquillizing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011426
Tcmsp
MOL011140
Sym Map
SMIT12075
Pub Chem
21635716
Tcmbank
TCMBANKIN040736
Etcm Ingredient
5alpha-Lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one
Itcmdb Generated
ITX-INGREDIENT-67CC5DA0A934

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
6
In Ch I
InChI=1S/C30H46O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,20,23-24,26,31,33H,8,10,12,14-18H2,1-7H3/b19-9+/t20-,23-,24+,26+,28-,29-,30-/m1/s1
Mol Wt
454.6950000000003
Smiles
C1([H])([H])C([H])([H])[C@](C([H])([H])[H])(C(=C([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])O[H])\C([H])([H])[H])C([H])([H])[C@ ]2([H])O[H])[C@@]23C([H])([H])[H])C3=C([H])C4([H])[H])[C@@]4([H])C(C([H])([H])[H])(C([H])([H])[H])C1=O
37 Flag
37
C Count
30
Mol Log P
6.406500000000008
N Count
0
O Count
3
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PBRWVXAYDRQRGX-HPCMVBPFSA-N
Ob Score
38.53738.53718638.53718608
Suppress
0
Tcm Name
灵芝
Mol2 Path
/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/灵芝/structure/3D/5alpha-Lanosta-7,9(11),24-triene-15alpha,26-dihydroxy-3-one.mol2
Num Hdonors
2
Tcm Name En
Ling Zhi
Level1 Name
10.安神药(9-9)
Level2 Name
2.养心安神药(6-6)
Num H Donors
2
Drug Likeness
0.472
Num Hacceptors
3
Level1 Name En
tranquillizing medicinal
Level2 Name En
heart-nourishing tranquillizing medicinal
Isomeric Smiles
C[C@H](CC/C=C(\C)/CO)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
Molecule Weight
454.76
Num H Acceptors
3
Canonical Smiles
CC(CCC=C(C)CO)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O
Herb Alias Names
CHEMBL2205001CHEBI:213844(5R,10S,13R,14R,15S,17R)-15-hydroxy-17-[(E,2R)-7-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
Molecular Weight
454.340
Molecular Volume
355
Molecular Weight
455
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Molecular Formula
C30H46O3
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
58
Fda Maximum Daily Dose (Fdamdd)
0.962
Quantitative Estimate Of Drug Likeness（Qed）
0.472