ITCMDBv1
IngredientID 14882

Clerodin

C24H34O7

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Herb: 3Ingredient: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
14882
Core Entity Id
19706
Source Entity Count
1
Preferred Name
Clerodin
Name En
Pubchem Id
442014
Smiles Canonical
CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCCC25CO5)COC(=O)C)OC(=O)C
Molecular Formula
C24H34O7
Molecular Weight
434.5290
Inchikey
CNIWQELMLPUFOS-NVSXQWMQSA-N
Inchi
InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C
Cas Id
Ob Score
Mol Logp
3.3579
Num H Donors
0
Num H Acceptors
7
Num Rotatable Bonds
4
Drug Likeness
0.4960
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Clerodin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Clerodin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
clerodin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((1R,4AR,5S,6R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro(naphthalene-1,2'-oxirane)-8a-yl)methyl acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
((1R,4AR,5S,6R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro(naphthalene-1,2'-oxirane)-8a-yl)methyl acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
((4R,4aR,5S,7R,8S,8aR)-8-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
464-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
464-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67461
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67461
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2269422
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2269422
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

((1R,4AR,5S,6R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro(naphthalene-1,2'-oxirane)-8a-yl)methyl acetic acid((4R,4aR,5S,7R,8S,8aR)-8-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate464-71-1CHEBI:67461CHEMBL2269422[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN021114
Npass
NPC12297
Tcmid
3841
Pub Chem
442014
Tcmbank
TCMBANKIN034353

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H34O7/c1-14-10-20(30-16(3)26)24(13-28-15(2)25)18(6-5-8-23(24)12-29-23)22(14,4)19-11-17-7-9-27-21(17)31-19/h7,9,14,17-21H,5-6,8,10-13H2,1-4H3/t14-,17-,18-,19+,20+,21+,22+,23+,24+/m1/s1
Mol Wt
434.5290000000003
Smiles
CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCCC25CO5)COC(=O)C)OC(=O)C
Mol Log P
3.357900000000003
In Ch Ikey
CNIWQELMLPUFOS-NVSXQWMQSA-N
Num Hdonors
0
Drug Likeness
0.496
Num Hacceptors
7
Isomeric Smiles
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4C=CO[C@H]4O3)CCC[C@]25CO5)COC(=O)C)OC(=O)C
Canonical Smiles
CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CCCC25CO5)COC(=O)C)OC(=O)C
Herb Alias Names
CHEBI:67461[(4R,4aR,5S,7R,8S,8aR)-8-[(3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate464-71-1{(1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-[(2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro[2,3-b]furan-2-yl]octahydro-8aH-spiro[naphthalene-1,2'-oxiran]-8a-yl}methyl acetate((1R,4AR,5S,6R,8S,8ar)-5-((2S,3as,6ar)-2H,3H,3ah,6ah-furo(2,3-b)furan-2-yl)-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro(naphthalene-1,2'-oxirane)-8a-yl)methyl acetic acid((1R,4aR,5S,6R,8S,8aR)-8-(acetyloxy)-5,6-dimethyl-5-((2S,3aS,6aS)-2,3,3a,6a-tetrahydrofuro(2,3-b)furan-2-yl)octahydro-8aH-spiro(naphthalene-1,2'-oxiran)-8a-yl)methyl acetate((4R,4aR,5S,7R,8S,8aR)-8-((3aS,5S,6aS)-3a,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)-5-acetyloxy-7,8-dimethylspiro(2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane)-4a-yl)methyl acetate[(1R,4AR,5S,6R,8S,8ar)-5-[(2S,3as,6ar)-2H,3H,3ah,6ah-furo[2,3-b]furan-2-yl]-8-(acetyloxy)-5,6-dimethyl-octahydro-2H-spiro[naphthalene-1,2'-oxirane]-8a-yl]methyl acetic acidCHEMBL2269422
Molecular Weight
434.5 g/mol
Molecular Formula
C24H34O7
Molecular Formula
C24H34O7
Num Rotatable Bonds
4