ITCMDBv1
IngredientID 33506

Smr000232320

C30H50O4

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Herb: 6Ingredient: 1Target: 12Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33506
Core Entity Id
40433
Source Entity Count
1
Preferred Name
Smr000232320
Name En
Pubchem Id
12004524
Smiles Canonical
CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Molecular Formula
C30H50O4
Molecular Weight
474.7260
Inchikey
DCGUKHULKAAOPB-QBLSGNHRSA-N
Inchi
InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
Isomeric Smiles
C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Cas Id
100198-09-2
Ob Score
28.4470
Mol Logp
5.6796
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.4480
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
SMR000232320
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SMR000232320
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Smr000232320
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Smr000232320
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Smr000232320
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(1S,3R,4S)-3,4,5-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methyl-heptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
100198-09-2
Role
alias
Source
HERB_v2
Preferred
No
Name
100198-09-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM57506
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM57506
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1508930
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1508930
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318049
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901318049
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563510
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000563510
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000563510
Role
alias
Source
TCMBank
Preferred
No
Name
Piscidil A
Role
alias
Source
HERB_v2
Preferred
No
Name
Piscidil A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piscidinol A
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piscidinol A
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_12004524
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_12004524
Role
alias
Source
itcmdb_public
Preferred
No
Name
piscidinol a
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Tirucall-7-ene-3,23,24,25-tetrol; (3beta,23r,24s)-form,3-ketone(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(1S,3R,4S)-3,4,5-trihydroxy-1,5-dimethylhexyl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methyl-heptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one100198-09-2BDBM57506CHEMBL1508930DTXSID901318049MLS000563510Piscidil APiscidinol Acid_12004524

Cross References

Trusted external identifiers retained for this final record.

Cas
100198-09-2
Herb
HBIN040123HBIN044226HBIN046483
Npass
NPC90652
Tcmid
17466
Tcmsp
MOL006276
Sym Map
SMIT07922
Tcm Id
473
Pub Chem
12004524
Tcmbank
TCMBANKIN059316
Etcm Ingredient
SMR000232320
Itcmdb Generated
ITX-INGREDIENT-9671A73659B8

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C30H50O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31,33-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
Mol Wt
474.7260000000003
Cas Id
100198-09-2
Smiles
CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Mol Log P
5.679600000000006
Version
v1,v2
In Ch Ikey
DCGUKHULKAAOPB-QBLSGNHRSA-N
Ob Score
28.44728.44723128.44723104
Suppress
0
Num Hdonors
3
Drug Likeness
0.448
Num Hacceptors
4
Isomeric Smiles
C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
Molecule Weight
474.8
Canonical Smiles
CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C
Herb Alias Names
Piscidinol A100198-09-2Piscidil AMLS000563510(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-oneCHEMBL1508930BDBM57506cid_12004524DTXSID901318049
Molecular Weight
474.370
Molecular Weight
474.7 g/mol
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Molecular Formula
C30H50O4
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.547
Quantitative Estimate Of Drug Likeness（Qed）
0.448