Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24292
- Core Entity Id
- 30187
- Source Entity Count
- 1
- Preferred Name
- Lawsonicacid
- Name En
- Pubchem Id
- 6475593
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C(=O)O
- Molecular Formula
- C40H56O6
- Molecular Weight
- 632.8820
- Inchikey
- UXUVZTGGSMRNDQ-RRLFJFQUSA-N
- Inchi
- InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27?,30?,31?,32-,34?,37-,38+,39+,40-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 9.0680
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lawsonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lawsonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lawsonicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-O-(E)-Feruloylbetulinic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-O-(E)-Feruloylbetulinic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lawsonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lawsonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (5xi,9xi,13xi,18xi,19xi)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (5xi,9xi,13xi,18xi,19xi)-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid3-O-(E)-Feruloylbetulinic AcidLawsonic acidLup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (5xi,9xi,13xi,18xi,19xi)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032776
Tcmid
12576
Pub Chem
6475593
Tcmbank
TCMBANKIN007716
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C40H56O6/c1-24(2)26-15-20-40(35(43)44)22-21-38(6)27(34(26)40)11-13-31-37(5)18-17-32(36(3,4)30(37)16-19-39(31,38)7)46-33(42)14-10-25-9-12-28(41)29(23-25)45-8/h9-10,12,14,23,26-27,30-32,34,41H,1,11,13,15-22H2,2-8H3,(H,43,44)/b14-10+/t26-,27?,30?,31?,32-,34?,37-,38+,39+,40-/m0/s1
Mol Wt
632.8820000000005
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C(=O)O
Mol Log P
9.068000000000003
In Ch Ikey
UXUVZTGGSMRNDQ-RRLFJFQUSA-N
Num Hdonors
2
Drug Likeness
0.185
Num Hacceptors
5
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)C)C(=O)O
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C(=O)O
Herb Alias Names
Lawsonic acid(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid3-O-(E)-Feruloylbetulinic AcidLup-20(29)-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propenyl]oxy]-, (5xi,9xi,13xi,18xi,19xi)-
Molecular Weight
632.9 g/mol
Molecular Formula
C40H56O6
Molecular Formula
C40H56O6
Num Rotatable Bonds
6