ITCMDBv1
IngredientID 14443

Cimicifugenol

C30H48O

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Relationship Network

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Herb: 4Ingredient: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14443
Core Entity Id
19219
Source Entity Count
1
Preferred Name
Cimicifugenol
Name En
Pubchem Id
44423584
Smiles Canonical
CC(CCC=C(C)C)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Molecular Formula
C30H48O
Molecular Weight
424.7130
Inchikey
QQEBZBZJWRBJTK-LWMHBJGISA-N
Inchi
InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1
Isomeric Smiles
C[C@H](CCC=C(C)C)C1=CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Cas Id
Ob Score
Mol Logp
8.0890
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.4520
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Cimicifugenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cimicifugenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimicifugenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cimicifugenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-((2R)-6-methylhept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadec-14-en-6-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-((2R)-6-methylhept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadec-14-en-6-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,5R,9S,10R,13R,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,13,14-tetramethyl-2,3,4,5,6,7,8,11,12,13,14,15-dodecahydro-1H-cyclopropa(9,10)cyclopenta(a)phenanthren-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3S,5R,9S,10R,13R,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,13,14-tetramethyl-2,3,4,5,6,7,8,11,12,13,14,15-dodecahydro-1H-cyclopropa(9,10)cyclopenta(a)phenanthren-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
28282-48-6
Role
alias
Source
HERB_v2
Preferred
No
Name
28282-48-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanosta-7,24-dien-3-ol, (3beta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,19-Cyclolanosta-7,24-dien-3-ol, (3beta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226240
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226240
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cycloarta-16,24-dien-3beta-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cycloarta-16,24-dien-3beta-ol
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-((2R)-6-methylhept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadec-14-en-6-ol(3S,5R,9S,10R,13R,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,13,14-tetramethyl-2,3,4,5,6,7,8,11,12,13,14,15-dodecahydro-1H-cyclopropa(9,10)cyclopenta(a)phenanthren-3-ol28282-48-69,19-Cyclolanosta-7,24-dien-3-ol, (3beta)-CHEMBL226240Cycloarta-16,24-dien-3beta-ol

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN020558
Npass
NPC312328
Tcmid
3651
Pub Chem
44423584
Tcmbank
TCMBANKIN025772
Etcm Ingredient
Cimicifugenol
Itcmdb Generated
ITX-INGREDIENT-397A42F3E4A1

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C30H48O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,13,21,23-25,31H,8,10-12,14-19H2,1-7H3/t21-,23+,24+,25+,27-,28+,29-,30+/m1/s1
Mol Wt
424.7130000000002
Smiles
CC(CCC=C(C)C)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Mol Log P
8.08900000000001
In Ch Ikey
QQEBZBZJWRBJTK-LWMHBJGISA-N
Num Hdonors
1
Drug Likeness
0.452
Num Hacceptors
1
Isomeric Smiles
C[C@H](CCC=C(C)C)C1=CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)C)C
Canonical Smiles
CC(CCC=C(C)C)C1=CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
Herb Alias Names
Cycloarta-16,24-dien-3beta-ol9,19-Cyclolanosta-7,24-dien-3-ol, (3beta)-28282-48-6(3S,5R,9S,10R,13R,14S)-17-((R)-1,5-Dimethyl-hex-4-enyl)-4,4,13,14-tetramethyl-2,3,4,5,6,7,8,11,12,13,14,15-dodecahydro-1H-cyclopropa(9,10)cyclopenta(a)phenanthren-3-ol(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-((2R)-6-methylhept-5-en-2-yl)pentacyclo(9.7.0.01,3.03,8.012,16)octadec-14-en-6-ol(1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-14-en-6-olCHEMBL226240
Molecular Weight
424.370
Molecular Weight
424.7 g/mol
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Molecular Formula
C30H48O
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.662
Quantitative Estimate Of Drug Likeness（Qed）
0.452