ITCMDBv1
IngredientID 23850

Kolavenicacid

C20H32O2

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
23850
Core Entity Id
29693
Source Entity Count
1
Preferred Name
Kolavenicacid
Name En
Pubchem Id
6441458
Smiles Canonical
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
Molecular Formula
C20H32O2
Molecular Weight
304.4740
Inchikey
NLVMTSRTOGOFQD-MWRQYBNOSA-N
Inchi
InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C)C
Cas Id
Ob Score
Mol Logp
5.5963
Num H Donors
1
Num H Acceptors
1
Num Rotatable Bonds
4
Drug Likeness
0.5420
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Kolavenicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Kolavenicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
kolavenicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2Z)-5-((1S,2R,4AR,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(2Z)-5-((1S,2R,4AR,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenoic acid, 3-methyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(E),2beta,4abeta,8aalpha))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pentenoic acid, 3-methyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(E),2beta,4abeta,8aalpha))-
Role
alias
Source
HERB_v2
Preferred
No
Name
25436-90-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
25436-90-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Cleroda-3,13E-dien-15-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Cleroda-3,13E-dien-15-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kolavenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kolavenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574890
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574890
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156255
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000156255
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2Z)-5-((1S,2R,4AR,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoate(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid2-Pentenoic acid, 3-methyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(E),2beta,4abeta,8aalpha))-25436-90-2Cleroda-3,13E-dien-15-oic acidKolavenic acidMLS000574890SMR000156255

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032241
Npass
NPC242945
Tcmid
12253
Pub Chem
6441458
Tcmbank
TCMBANKIN022766

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C20H32O2/c1-14(13-18(21)22)9-11-19(4)16(3)10-12-20(5)15(2)7-6-8-17(19)20/h7,13,16-17H,6,8-12H2,1-5H3,(H,21,22)/b14-13+/t16-,17-,19+,20+/m1/s1
Mol Wt
304.474
Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
Mol Log P
5.596300000000006
In Ch Ikey
NLVMTSRTOGOFQD-MWRQYBNOSA-N
Num Hdonors
1
Drug Likeness
0.542
Num Hacceptors
1
Isomeric Smiles
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/C(=O)O)/C)CCC=C2C)C
Canonical Smiles
CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
Herb Alias Names
Kolavenic acid25436-90-2(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acidMLS000574890SMR0001562552-Pentenoic acid, 3-methyl-5-(1,2,3,4,4a,7,8,8a-octahydro-1,2,4a,5-tetramethyl-1-naphthalenyl)-, (1S-(1alpha(E),2beta,4abeta,8aalpha))-(2Z)-5-((1S,2R,4AR,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)-3-methylpent-2-enoate(2Z)-5-[(1S,2R,4AR,8ar)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpent-2-enoate(E)-5-((1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acidCleroda-3,13E-dien-15-oic acid
Molecular Weight
304.5 g/mol
Molecular Formula
C20H32O2
Molecular Formula
C20H32O2
Num Rotatable Bonds
4