Relationship Network
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Herb: 2Ingredient: 1Target: 5Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 641
- Core Entity Id
- 3906
- Source Entity Count
- 1
- Preferred Name
- (23z)-coumaroylhederagenin
- Name En
- Pubchem Id
- 21599994
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
- Molecular Formula
- C39H54O6
- Molecular Weight
- 618.8550
- Inchikey
- APFPLZLTXJYXMM-DMMZMUBQSA-N
- Inchi
- InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
- Isomeric Smiles
- C[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)COC(=O)/C=C\C6=CC=C(C=C6)O)O
- Cas Id
- Ob Score
- Mol Logp
- 8.1759
- 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
(23Z)-Coumaroylhederagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(23Z)-Coumaroylhederagenin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(23z)-coumaroylhederagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(23z)-coumaroylhederagenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛草龙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CAO LONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Water Seedbox*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-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
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-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
(Z)-23-Coumaroylhederagenin
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-23-Coumaroylhederagenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
654678-61-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
654678-61-2
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040734582
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040734582
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505882
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL505882
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8024
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8024
Role
alias
Source
HERB_v2
Preferred
No
Name
(23E)-Coumaroylhederagenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(23e)-coumaroylhederagenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-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
CHEMBL508035
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛草龙MAO CAO LONGWater Seedbox*(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(Z)-23-Coumaroylhederagenin654678-61-2AKOS040734582CHEMBL505882FS-8024(23E)-Coumaroylhederagenin(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL508035
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004181HBIN004082
Npass
NPC198621NPC216940
Tcmid
41664165
Pub Chem
2159999421599995
Tcmbank
TCMBANKIN047789TCMBANKIN039790
Etcm Ingredient
(23Z)-Coumaroylhederagenin(23E)-Coumaroylhederagenin
Itcmdb Generated
ITX-INGREDIENT-9A1F61868D2AITX-INGREDIENT-7643D230FA7D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H54O6/c1-34(2)19-21-39(33(43)44)22-20-37(5)27(28(39)23-34)12-13-30-35(3)17-16-31(41)36(4,29(35)15-18-38(30,37)6)24-45-32(42)14-9-25-7-10-26(40)11-8-25/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9-/t28-,29+,30+,31-,35-,36-,37+,38+,39-/m0/s1
Mol Wt
618.8550000000005
Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
Mol Log P
8.175900000000006
In Ch Ikey
APFPLZLTXJYXMM-DMMZMUBQSA-N
Tcm Name
毛草龙
Tcm Name2
MAO CAO LONG
Mol2 Path
/TCM_database/2007_3d_all/04166.mol2
Reference
3005
Num Hdonors
3
Tcm Name En
Water Seedbox*
Drug Likeness
0.175
Num Hacceptors
5
Isomeric Smiles
C[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)COC(=O)/C=C\C6=CC=C(C=C6)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C2C1)C)C(=O)O)C
Herb Alias Names
(Z)-23-Coumaroylhederagenin(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid654678-61-2(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(((Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidCHEMBL505882AKOS040734582FS-8024
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)
0.974
Quantitative Estimate Of Drug Likeness（Qed）
0.175