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
- 10241
- Core Entity Id
- 14542
- Source Entity Count
- 1
- Preferred Name
- Alpha-amyrin cinnamate
- Name En
- Pubchem Id
- 5471661
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=CC=C6)C)C)C2C1C)C)C
- Molecular Formula
- C39H56O2
- Molecular Weight
- 556.8750
- Inchikey
- SKSWXHZBFRPYAH-WLTWKNCHSA-N
- Inchi
- InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,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)OC(=O)/C=C/C6=CC=CC=C6)C)C)[C@@H]2[C@H]1C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 10.2891
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.2100
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-amyrin cinnamate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-amyrin cinnamate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
.alpha.-amyrin cinnamate
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-amyrin cinnamate
Role
alias
Source
itcmdb_public
Preferred
No
Name
13161-35-8
Role
alias
Source
HERB_v2
Preferred
No
Name
13161-35-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC712805
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC712805
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6444051
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6444051
Role
alias
Source
itcmdb_public
Preferred
No
Name
Urs-12-en-3beta-ol 3-phenylpropenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Urs-12-en-3beta-ol 3-phenylpropenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.alpha.-amyrin cinnamate13161-35-8NSC712805SCHEMBL6444051Urs-12-en-3beta-ol 3-phenylpropenoate[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015370
Tcmid
1114
Pub Chem
5471661
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O2/c1-26-18-21-36(5)24-25-38(7)29(34(36)27(26)2)15-16-31-37(6)22-20-32(35(3,4)30(37)19-23-39(31,38)8)41-33(40)17-14-28-12-10-9-11-13-28/h9-15,17,26-27,30-32,34H,16,18-25H2,1-8H3/b17-14+/t26-,27+,30+,31-,32+,34+,36-,37+,38-,39-/m1/s1
Mol Wt
556.8750000000001
Mol Log P
10.2891
In Ch Ikey
SKSWXHZBFRPYAH-WLTWKNCHSA-N
Num Hdonors
0
Drug Likeness
0.21
Num Hacceptors
2
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)OC(=O)/C=C/C6=CC=CC=C6)C)C)[C@@H]2[C@H]1C)C)C
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=CC=C6)C)C)C2C1C)C)C
Herb Alias Names
[(3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-phenylprop-2-enoate.alpha.-amyrin cinnamate13161-35-8Urs-12-en-3beta-ol 3-phenylpropenoateSCHEMBL6444051NSC712805NSC-712805
Molecular Formula
C39H56O2
Num Rotatable Bonds
3