ITCMDBv1
IngredientID 5106

3-o-(trans-p-coumaroyl)-maslinicacid

C39H54O6

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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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Ingredient: 1Target: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5106
Core Entity Id
8865
Source Entity Count
1
Preferred Name
3-o-(trans-p-coumaroyl)-maslinicacid
Name En
Pubchem Id
11758552
Smiles Canonical
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C(=O)O
Molecular Formula
C39H54O6
Molecular Weight
618.8550
Inchikey
AQHKWALTXQHZKK-GLDUGTPFSA-N
Inchi
InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C(=O)O
Cas Id
Ob Score
Mol Logp
8.0302
Num H Donors
3
Num H Acceptors
5
Num Rotatable Bonds
5
Drug Likeness
0.1750
Polar Surface Area
104.0000
Molecular Volume
449.0000
Alogp
8.0000

Names

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

Name
3-O-(Trans-P-Coumaroyl)-Maslinicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-O-(trans-p-Coumaroyl)-maslinic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-trans-p-coumaroylmaslinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-(trans-p-coumaroyl)-maslinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-(trans-p-coumaroyl)-maslinicacid
Role
preferred
Source
HERB_v2
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
3-O-trans-p-Coumaroylalphitolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-trans-p-Coumaroylalphitolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-o-(cis-p-coumaroyl)-alphitolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3-o-(cis-p-coumaroyl)-maslinicacid
Role
alias
Source
TCMBank
Preferred
No
Name
3-o-(trans-p-coumaroyl)-alphitolicacid
Role
alias
Source
TCMBank
Preferred
No
Name
67911-62-0
Role
alias
Source
HERB_v2
Preferred
No
Name
67911-62-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50463333
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50463333
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4250573
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4250573
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701289325
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701289325
Role
alias
Source
itcmdb_public
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
Name
20(29)-lupene-2,3,28-triol; 28-carboxylic acid,3-(4-hydroxy-e-cinnamoyl)
Role
preferred
Source
HERB_v2
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

3-O-(trans-p-Coumaroyl)-maslinic acid3-O-trans-p-coumaroylmaslinic acid五灵脂Wu Ling Zhi3-O-trans-p-Coumaroylalphitolic acid3-o-(cis-p-coumaroyl)-alphitolicacid3-o-(cis-p-coumaroyl)-maslinicacid3-o-(trans-p-coumaroyl)-alphitolicacid67911-62-0BDBM50463333CHEMBL4250573DTXSID7012893258.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal1.活血止痛药(7-7)blood-activating analgesic medicinal20(29)-lupene-2,3,28-triol; 28-carboxylic acid,3-(4-hydroxy-e-cinnamoyl)

Cross References

Trusted external identifiers retained for this final record.

Cas
67911-62-0
Herb
HBIN009294HBIN009387HBIN009389HBIN003381
Npass
NPC101863
Tcmid
4170
Sym Map
SMIT14782
Tcm Id
8786
Pub Chem
11758552
Tcmbank
TCMBANKIN003561TCMBANKIN058702TCMBANKIN031081
Etcm Ingredient
3-O-(trans-p-Coumaroyl)-maslinic acid
Itcmdb Generated
ITX-INGREDIENT-02BAB6CB0611ITX-INGREDIENT-BDCFBB5690F1ITX-INGREDIENT-C6A0D231FC01

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
8
In Ch I
InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10+/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1
Mol Wt
618.8550000000004
Smiles
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C(=O)O[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])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C(O[H])=O)C([H])([H])C3([H])[H])[C@@]3 4C([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
Version
v1,v2
In Ch Ikey
AQHKWALTXQHZKK-GLDUGTPFSA-N
Suppress
0
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/3-O-trans-p-coumaroylmaslinic 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
0.175
Num Hacceptors
5
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating analgesic medicinal
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)O)C)C)C(=O)O
Num H Acceptors
6
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C(=O)O
Herb Alias Names
CHEMBL4250573DTXSID7012893253-O-trans-p-Coumaroylalphitolic acidBDBM5046333367911-62-0
Molecular Weight
618.390
Molecular Volume
449
Molecular Weight
619
Molecule Formula
C39H54O6
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Num Rotatable Bonds
5
Num Rotatable Bonds
5
Molecular Polar Surface Area
104
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.179