ITCMDBv1
IngredientID 5382

Clerosterol

C29H48O

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Herb: 10Ingredient: 1Target: 3Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5382
Core Entity Id
9171
Source Entity Count
1
Preferred Name
Clerosterol
Name En
Pubchem Id
5283638
Smiles Canonical
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H]) ([H])[H])C(C([H])([H])[H])=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]
Molecular Formula
C29H48O
Molecular Weight
412.7020
Inchikey
GHGKPLPBPGYSOO-FBZNIEFRSA-N
Inchi
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
Cas Id
2364-23-0
Ob Score
7.5600
Mol Logp
7.9449
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
6
Drug Likeness
0.4390
Polar Surface Area
20.0000
Molecular Volume
335.0000
Alogp
8.0000

Names

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

Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-Ethyl-6-Methylhept-6-En-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-Ethyl-6-Methylhept-6-En-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(3s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clerosterol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clerosterol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerosterol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerosterol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
clerosterol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鬼灯笼;水松;臭梧桐根;路边青
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUI DENG LONG;SHUI SONG;CHOU WU TONG GEN;HONG HUA;LU BIAN QING
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redcalyx Glotybower ;FragiIe Codium Frond ;HarIequin GIorybower Root ;Safflower ;Manyflower Glorybower Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Clerosterol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methyl-hept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2364-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
2364-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,25-Stigmastadienol
Role
alias
Source
HERB_v2
Preferred
No
Name
5,25-Stigmastadienol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clerosterol
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 144945
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC144945
Role
alias
Source
HERB_v2
Preferred
No
Name
Poriferasta-5,25-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Poriferasta-5,25-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL598225
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL598225
Role
alias
Source
HERB_v2
Preferred
No
Name
Stigmasta-5,25-dien-3-ol, (3beta,24S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stigmasta-5,25-dien-3-ol, (3beta,24S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,25-stigmastadienol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
栝楼
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GUA LOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Mongolian Snakegourd
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-Ethyl-6-Methylhept-6-En-2-Yl]-10,13-Dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Ol鬼灯笼;水松;臭梧桐根;路边青GUI DENG LONG;SHUI SONG;CHOU WU TONG GEN;HONG HUA;LU BIAN QINGRedcalyx Glotybower ;FragiIe Codium Frond ;HarIequin GIorybower Root ;Safflower ;Manyflower Glorybower Leaf(-)-Clerosterol(3S,8S,9S,10R,13R,14S,17R)-17-[(1R,4S)-4-ethyl-1,5-dimethylhex-5-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methyl-hept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol2364-23-05,25-StigmastadienolNSC 144945NSC144945Poriferasta-5,25-dien-3beta-olSCHEMBL598225Stigmasta-5,25-dien-3-ol, (3beta,24S)-栝楼GUA LOUMongolian Snakegourd

Cross References

Trusted external identifiers retained for this final record.

Cas
2364-23-0
Herb
HBIN009709HBIN021127HBIN010974
Npass
NPC160NPC285893
Tcmid
252543844
Tcmsp
MOL005433
Sym Map
SMIT07192SMIT14718
Pub Chem
5283638
Tcmbank
TCMBANKIN003113TCMBANKIN011918TCMBANKIN055459TCMBANKIN007271TCMBANKIN060690
Etcm Ingredient
clerosterol5,25-Stigmastadienol
Itcmdb Generated
ITX-INGREDIENT-86AC8EB062BEITX-INGREDIENT-D5BFDC0FFCBDITX-INGREDIENT-D5E421FE6C07ITX-INGREDIENT-516B993F66A5ITX-INGREDIENT-A77C89A11A13

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,20-21,23-27,30H,2,7-9,11-18H2,1,3-6H3/t20-,21+,23+,24+,25-,26+,27+,28+,29-/m1/s1
Mol Wt
412.7020000000003
Cas Id
2364-23-0
Smiles
C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H]) ([H])[H])C(C([H])([H])[H])=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]C1([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])C(=C([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])([C@@]([H])(C([H])([H])C([H])([H])[C@]([H])(C([H])([H])C([H])( [H])[H])C(C([H])([H])[H])=C([H])[H])C([H])([H])[H])C([H])([H])C4([H])[H])[C@]34[H])C([H])([H])[C@@]1([H])O[H]
37 Flag
37
C Count
29
Mol Log P
7.94490000000001
N Count
0
O Count
1
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
GHGKPLPBPGYSOO-FBZNIEFRSA-N
Ob Score
7.567.5603517197.560352
Suppress
0
Tcm Name
使君子鬼灯笼;水松;臭梧桐根;路边青
Tcm Name2
GUI DENG LONG;SHUI SONG;CHOU WU TONG GEN;HONG HUA;LU BIAN QING
Mol2 Path
/TCM_database/18.驱虫药(9-9)/使君子/Structure/clerosterol.mol2/TCM_database/2003_3d_all/1522.mol2
Reference
6, 660, 900
Num Hdonors
1
Tcm Name En
Quisqualis indicaRedcalyx Glotybower ;FragiIe Codium Frond ;HarIequin GIorybower Root ;Safflower ;Manyflower Glorybower Leaf
Level1 Name
18.驱虫药(9-9)
Num H Donors
1
Drug Likeness
0.439
Num Hacceptors
1
Level1 Name En
worm-expelling medicinal
Isomeric Smiles
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=C)C
Molecule Weight
412.77
Num H Acceptors
1
Canonical Smiles
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C
Herb Alias Names
Clerosterol2364-23-0(-)-ClerosterolPoriferasta-5,25-dien-3beta-olStigmasta-5,25-dien-3-ol, (3beta,24S)-5,25-StigmastadienolNSC144945NSC 144945SCHEMBL598225
Molecular Weight
412.370
Molecular Volume
335
Molecular Weight
412.69413
Molecule Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Molecular Formula
C29H48O
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
20
Fda Maximum Daily Dose (Fdamdd)
0.854
Quantitative Estimate Of Drug Likeness（Qed）
0.439