Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1345
- Core Entity Id
- 4688
- Source Entity Count
- 1
- Preferred Name
- 27-cis-p-coumaroyloxyursolic acid
- Name En
- Pubchem Id
- 6477980
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O
- Molecular Formula
- C39H54O6
- Molecular Weight
- 618.8550
- Inchikey
- RZHJGXXCTIXCRI-NLOWRNJMSA-N
- Inchi
- InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C\C6=CC=C(C=C6)O)C(=O)O
- Cas Id
- Ob Score
- 23.5988
- Mol Logp
- 8.0318
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
27-Cis-P-Coumaroyloxyursolic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
27-Cis-P-Coumaroyloxyursolic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
27-cis-p-coumaroyloxyursolic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
27-cis-p-coumaroyloxyursolic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
27-cis-p-coumaroyloxyursolic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27-cis-p-coumaroyloxyursolic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-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
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-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
27-p-Z-Coumaroyloxy ussolic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
27-p-Z-Coumaroyloxy ussolic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
27-trans-p-coumaroyloxyursolic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3-Hydroxy-27-((3-(4-hydroxyphenyl)acryloyl)oxy)urs-12-en-28-oic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Hydroxy-27-((3-(4-hydroxyphenyl)acryloyl)oxy)urs-12-en-28-oic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4579133
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4579133
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC640464
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC640464
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid27-p-Z-Coumaroyloxy ussolic acid27-trans-p-coumaroyloxyursolic acid3-Hydroxy-27-((3-(4-hydroxyphenyl)acryloyl)oxy)urs-12-en-28-oic acidCHEMBL4579133NSC640464
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005001
Npass
NPC54627
Tcmsp
MOL006499
Sym Map
SMIT08107
Pub Chem
6477980
Tcmbank
TCMBANKIN035533
Etcm Ingredient
27-cis-p-coumaroyloxyursolic acid
Itcmdb Generated
ITX-INGREDIENT-82DE0CDA6145
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C39H54O6/c1-24-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-26-7-10-27(40)11-8-26)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36+,37-,38+,39+/m1/s1
Mol Wt
618.8550000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O
Mol Log P
8.031800000000011
Version
v1,v2
In Ch Ikey
RZHJGXXCTIXCRI-NLOWRNJMSA-N
Ob Score
23.59880423.5988043723.599
Suppress
0
Num Hdonors
3
Drug Likeness
0.175
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)COC(=O)/C=C\C6=CC=C(C=C6)O)C(=O)O
Molecule Weight
618.93
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)COC(=O)C=CC6=CC=C(C=C6)O)C(=O)O
Herb Alias Names
27-p-Z-Coumaroyloxy ussolic acidNSC640464CHEMBL4579133(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid3-Hydroxy-27-((3-(4-hydroxyphenyl)acryloyl)oxy)urs-12-en-28-oic acid
Molecular Weight
618.390
Molecular Weight
618.8 g/mol
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Molecular Formula
C39H54O6
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.958
Quantitative Estimate Of Drug Likeness（Qed）
0.175