ITCMDBv1
IngredientID 23143

Jacoumaric acid

C39H54O6

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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
23143
Core Entity Id
28913
Source Entity Count
1
Preferred Name
Jacoumaric acid
Name En
Pubchem Id
11700083
Smiles Canonical
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H] )[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C([H])\c6c([H])c([H])c(O[H])c([H])c6[H]
Molecular Formula
C39H54O6
Molecular Weight
618.8550
Inchikey
FEVUQLLYZLSRLB-HEIPXHRQSA-N
Inchi
InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Cas Id
Ob Score
Mol Logp
8.0302
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
4
Drug Likeness
0.1790
Polar Surface Area
104.0000
Molecular Volume
450.0000
Alogp
8.0000

Names

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

Name
Jacoumaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Jacoumaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Jacoumaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
jacoumaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
五灵脂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Wu Ling Zhi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7632
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-7632
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13487369
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL13487369
Role
alias
Source
HERB_v2
Preferred
No
Name
jacoumaricacid
Role
alias
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

五灵脂Wu Ling Zhi(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidFS-7632SCHEMBL13487369jacoumaricacid8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN031412
Npass
NPC174954
Tcmid
1180730106
Pub Chem
11700083
Tcmbank
TCMBANKIN045300
Etcm Ingredient
Jacoumaric acid
Itcmdb Generated
ITX-INGREDIENT-35BA6FC758EA

Attributes

Merged source attributes and domain-specific metadata.

Alog P
8
In Ch I
InChI=1S/C39H54O6/c1-23-16-19-39(34(43)44)21-20-37(6)27(32(39)24(23)2)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-25-8-11-26(40)12-9-25/h8-13,15,23-24,28-30,32-33,40-41H,14,16-22H2,1-7H3,(H,43,44)/b15-10+/t23-,24+,28-,29?,30?,32+,33+,36+,37-,38-,39+/m1/s1
Mol Wt
618.8550000000002
Smiles
[C@]1([H])(O[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])C([H])=C([C@]([H])([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H] )[C@@]34C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C5([H])[H])[C@@]5([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C([H])\c6c([H])c([H])c(O[H])c([H])c6[H]
37 Flag
37
C Count
39
Mol Log P
8.03020000000001
N Count
0
O Count
6
P Count
0
S Count
0
In Ch Ikey
FEVUQLLYZLSRLB-HEIPXHRQSA-N
Tcm Name
五灵脂
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/五灵脂/Structure/jacoumaric acid.mol2
Num Hdonors
3
Tcm Name En
Wu Ling Zhi
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
1.活血止痛药(7-7)
Num H Donors
3
Drug Likeness
0.179
Num Hacceptors
5
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
Num H Acceptors
6
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1C)C)C(=O)O
Herb Alias Names
(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid(1S,2R,4aS,6aS,6bR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acidSCHEMBL13487369FS-7632
Molecular Weight
618.390
Molecular Volume
450
Molecular Weight
619
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Num Rotatable Bonds
4
Num Rotatable Bonds
5
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.179