ITCMDBv1
IngredientID 30292

Podecdysone b

C27H42O6

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Relationship Network

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
30292
Core Entity Id
36855
Source Entity Count
1
Preferred Name
Podecdysone b
Name En
Pubchem Id
441831
Smiles Canonical
CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C
Molecular Formula
C27H42O6
Molecular Weight
462.6270
Inchikey
AEFMTBQZWMUASH-IILZZRPCSA-N
Inchi
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
Isomeric Smiles
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C
Cas Id
Ob Score
Mol Logp
2.8033
Num H Donors
5
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.4290
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Podecdysone B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Podecdysone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Podecdysone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Podecdysone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
罗汉松属
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Podocarpus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
22612-27-7
Role
alias
Source
HERB_v2
Preferred
No
Name
22612-27-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740873
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040740873
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08832
Role
alias
Source
HERB_v2
Preferred
No
Name
C08832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28688
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50331639
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50331639
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N6897
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N6897
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28512
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-28512
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

罗汉松属Podocarpus sp(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-one(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one22612-27-7AKOS040740873C08832CHEBI:28688DTXSID50331639HY-N6897MS-28512

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN040348
Npass
NPC34363
Tcmid
17569
Pub Chem
441831
Tcmbank
TCMBANKIN048684
Etcm Ingredient
Podecdysone B
Itcmdb Generated
ITX-INGREDIENT-A6E107674AB3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H42O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h6,18,20-23,29-33H,7-14H2,1-5H3/t18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
Mol Wt
462.6270000000002
Mol Log P
2.803300000000003
In Ch Ikey
AEFMTBQZWMUASH-IILZZRPCSA-N
Tcm Name
罗汉松属
Tcm Name2
Podocarpus sp
Mol2 Path
/TCM_database/2007_3d_all/17583.mol2
Reference
658
Num Hdonors
5
Drug Likeness
0.429
Num Hacceptors
6
Isomeric Smiles
C[C@]12CCC3=C(C1=CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C
Canonical Smiles
CC12CCC3=C(C1=CCC2C(C)(C(CCC(C)(C)O)O)O)CC(=O)C4C3(CC(C(C4)O)O)C
Herb Alias Names
22612-27-7(2S,3R,5R,10S,13R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-6-one(22R)-2beta,3beta,20,22,25-pentahydroxy-5beta-cholesta-8,14-dien-6-oneC08832CHEBI:28688DTXSID50331639HY-N6897AKOS040740873MS-28512
Molecular Weight
462.300
Molecular Weight
462.6 g/mol
Molecular Formula
C27H42O6
Molecular Formula
C27H42O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.936
Quantitative Estimate Of Drug Likeness（Qed）
0.429