ITCMDBv1
IngredientID 8229

7beta,12alpha-dihydroxykaurenolide

C20H28O4

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Relationship Network

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
8229
Core Entity Id
12319
Source Entity Count
1
Preferred Name
7beta,12alpha-dihydroxykaurenolide
Name En
Pubchem Id
442019
Smiles Canonical
C1([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@@]([H])(OC3=O)[C@]([H])(O[H])[C@@]4(C([H])([H])[C@]([H])(C(=C([H])[H])C4([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@]25[H])[C@@]13C([H])( [H])[H]
Molecular Formula
C20H28O4
Molecular Weight
332.4400
Inchikey
OSYJLXUUZYSFTC-OTFYASLDSA-N
Inchi
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C
Cas Id
Ob Score
Mol Logp
2.4324
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
0
Drug Likeness
0.5280
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
7beta,12alpha-Dihydroxykaurenolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7beta,12alpha-Dihydroxykaurenolide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7beta,12alpha-dihydroxykaurenolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7beta,12alpha-dihydroxykaurenolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
西葫芦
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI HU LU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pumpkin
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
62107-03-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
62107-03-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7β,12α-dihydroxykaurenolide
Role
alias
Source
TCMBank
Preferred
No
Name
C09081
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09081
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2296
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2296
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331720
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00331720
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105613
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105613
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

西葫芦XI HU LUPumpkin(1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one62107-03-37β,12α-dihydroxykaurenolideC09081CHEBI:2296DTXSID00331720Q27105613

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN013061
Npass
NPC126410
Tcmid
258995937
Pub Chem
442019
Tcmbank
TCMBANKIN045565
Etcm Ingredient
7beta,12alpha-Dihydroxykaurenolide
Itcmdb Generated
ITX-INGREDIENT-15297C0C6714

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H28O4/c1-10-8-20-9-11(10)12(21)7-13(20)18(2)5-4-6-19(3)15(18)14(16(20)22)24-17(19)23/h11-16,21-22H,1,4-9H2,2-3H3/t11-,12+,13+,14-,15+,16+,18+,19-,20+/m1/s1
Mol Wt
332.4400000000001
Smiles
C1([H])([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]([H])([C@@]([H])(OC3=O)[C@]([H])(O[H])[C@@]4(C([H])([H])[C@]([H])(C(=C([H])[H])C4([H])[H])[C@@]([H])(O[H])C5([H])[H])[C@]25[H])[C@@]13C([H])( [H])[H]
Mol Log P
2.432400000000001
In Ch Ikey
OSYJLXUUZYSFTC-OTFYASLDSA-N
Tcm Name
西葫芦
Tcm Name2
XI HU LU
Mol2 Path
/TCM_database/2003_3d_all/2412.mol2
Reference
658
Num Hdonors
2
Tcm Name En
Pumpkin
Drug Likeness
0.528
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CCC[C@@]3([C@H]1[C@H]([C@@H]([C@]45[C@H]2C[C@@H]([C@H](C4)C(=C)C5)O)O)OC3=O)C
Canonical Smiles
CC12CCCC3(C1C(C(C45C2CC(C(C4)C(=C)C5)O)O)OC3=O)C
Herb Alias Names
62107-03-3(1S,2S,4S,5R,8R,9R,10R,13R,17S)-4,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-oneC09081CHEBI:2296DTXSID00331720Q27105613
Molecular Weight
332.200
Molecular Weight
332.4 g/mol
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Molecular Formula
C20H28O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.488
Quantitative Estimate Of Drug Likeness（Qed）
0.528