ITCMDBv1
IngredientID 25162

Lycernuicketone c

C30H48O4

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25162
Core Entity Id
31162
Source Entity Count
1
Preferred Name
Lycernuicketone c
Name En
Pubchem Id
10863674
Smiles Canonical
CC1(C(CCC2(C1C(=O)C=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C
Molecular Formula
C30H48O4
Molecular Weight
472.7100
Inchikey
QLFHDTVFRVKLCZ-ANGLHQKGSA-N
Inchi
InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25-,27-,28+,29+,30+/m0/s1
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C
Cas Id
Ob Score
Mol Logp
5.2911
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
1
Drug Likeness
0.4840
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lycernuic ketone C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Lycernuicketone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lycernuicketone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
千层塔(蛇足石杉)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN CENG TA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Serrate Clubmoss
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-Dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricos-3-en-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
53800-21-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
53800-21-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763062
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763062
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509120
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509120
Role
alias
Source
HERB_v2
Preferred
No
Name
LYCERNUIC KETONE C
Role
alias
Source
HERB_v2
Preferred
No
Name
LYCERNUIC KETONE C
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Lycernuic ketone C千层塔(蛇足石杉)QIAN CENG TASerrate Clubmoss(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-Dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricos-3-en-5-one53800-21-8AKOS040763062CHEMBL509120

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033909
Npass
NPC31629
Tcmid
13170
Pub Chem
10863674
Tcmbank
TCMBANKIN046235TCMBANKIN059463
Itcmdb Generated
ITX-INGREDIENT-CF7A02D500B0

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O4/c1-26(2)23(33)10-13-28(4)19-7-8-21-27(3,16-18(19)15-20(32)25(26)28)12-9-22-29(21,5)14-11-24(34)30(22,6)17-31/h15,19,21-25,31,33-34H,7-14,16-17H2,1-6H3/t19-,21-,22+,23+,24+,25-,27-,28+,29+,30+/m0/s1
Mol Wt
472.7100000000003
Smiles
CC1(C(CCC2(C1C(=O)C=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C
Mol Log P
5.291100000000007
In Ch Ikey
QLFHDTVFRVKLCZ-ANGLHQKGSA-N
Tcm Name
千层塔(蛇足石杉)
Tcm Name2
QIAN CENG TA
Mol2 Path
/TCM_database/2007_3d_all/13177.mol2
Reference
4633, 4729
Num Hdonors
3
Tcm Name En
Serrate Clubmoss
Drug Likeness
0.484
Num Hacceptors
4
Isomeric Smiles
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC[C@H]4C(=CC(=O)[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C2)(CC[C@H]([C@]3(C)CO)O)C
Canonical Smiles
CC1(C(CCC2(C1C(=O)C=C3C2CCC4C(C3)(CCC5C4(CCC(C5(C)CO)O)C)C)C)O)C
Herb Alias Names
LYCERNUIC KETONE C(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-Dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-3-en-5-one53800-21-8(1S,6R,8R,11R,12S,15S,16R,19R,20S,21R)-8,19-dihydroxy-20-(hydroxymethyl)-1,7,7,11,16,20-hexamethylpentacyclo(13.8.0.03,12.06,11.016,21)tricos-3-en-5-oneCHEMBL509120AKOS040763062
Molecular Weight
472.7 g/mol
Molecular Formula
C30H48O4
Molecular Formula
C30H48O4
Num Rotatable Bonds
1