Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5045
- Core Entity Id
- 8799
- Source Entity Count
- 1
- Preferred Name
- 3-o-(z)-coumaroyloleanolicacid
- Name En
- Pubchem Id
- 100982251
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C39H54O5
- Molecular Weight
- 602.8560
- Inchikey
- PSKOYUFGDWKJBO-HOYYXAQTSA-N
- Inchi
- InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O
- Cas Id
- Ob Score
- Mol Logp
- 9.2035
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2040
- Polar Surface Area
- 83.8000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-O-(E)-Coumaroyloleanolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-O-(Z)-Coumaroyloleanolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-(e)-coumaroyloleanolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-(e)-coumaroyloleanolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-o-(e)-coumaroyloleanolicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-o-(z)-coumaroyloleanolicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-o-(z)-coumaroyloleanolicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
木麻黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MU MA HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Horsetail Beefwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
151334-06-4
Role
alias
Source
HERB_v2
Preferred
No
Name
151334-06-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-p-Coumaroyloleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-p-Coumaroyloleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-o-(e)-hydroxycinnamoyl oleanolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-o-(e)-hydroxycinnamoyl oleanolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761116
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761116
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4278875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4278875
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8631
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8631
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-O-(E)-Coumaroyloleanolic acid3-O-(Z)-Coumaroyloleanolic acid3-o-(e)-coumaroyloleanolicacid木麻黄MU MA HUANGHorsetail Beefwood(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid151334-06-43-O-p-Coumaroyloleanolic acid3-o-(e)-hydroxycinnamoyl oleanolic acidAKOS040761116CHEMBL4278875FS-8631
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009320HBIN009445HBIN009780
Tcmid
3893941774178
Pub Chem
10098225110579517
Tcmbank
TCMBANKIN029065TCMBANKIN034344TCMBANKIN059616
Etcm Ingredient
3-O-(E)-Coumaroyloleanolic acid
Itcmdb Generated
ITX-INGREDIENT-11D6DA5A6516ITX-INGREDIENT-6D1471421FF5ITX-INGREDIENT-703E550AFEB8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1InChI=1S/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31?,36-,37+,38+,39-/m0/s1
Mol Wt
602.8560000000004
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
9.203500000000002
In Ch Ikey
PSKOYUFGDWKJBO-CEDKKCENSA-NPSKOYUFGDWKJBO-HOYYXAQTSA-N
Tcm Name
木麻黄
Tcm Name2
MU MA HUANG
Mol2 Path
/TCM_database/2007_3d_all/04177.mol2/TCM_database/2007_3d_all/04178.mol2
Reference
2300
Num Hdonors
2
Tcm Name En
Horsetail Beefwood
Drug Likeness
0.204
Num Hacceptors
4
Isomeric Smiles
C[C@]12CCC(C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)OC[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
3-O-p-Coumaroyloleanolic acid151334-06-43-o-(e)-hydroxycinnamoyl oleanolic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL4278875AKOS040761116FS-8631
Molecular Weight
602.400
Molecular Formula
C39H54O5
Molecular Formula
C39H54O5
Molecular Formula
C39H54O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.938
Quantitative Estimate Of Drug Likeness（Qed）
0.204