Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5420
- Core Entity Id
- 9215
- Source Entity Count
- 1
- Preferred Name
- 3-(z)-caffeoyllupeol
- Name En
- Pubchem Id
- 11786639
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C
- Molecular Formula
- C39H56O4
- Molecular Weight
- 588.8730
- Inchikey
- NIKLINODNHPPMX-JPXCXHODSA-N
- Inchi
- InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 9.7003
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-(Z)-Caffeoyllupeol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(z)-caffeoyllupeol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-(z)-caffeoyllupeol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
小花木榄果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA MU LAN GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Bruguiera Fruit*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
103917-25-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
103917-25-5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65549
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65549
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27134003
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27134003
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
lupane caffeoyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(Z)-caffeoyllupeol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小花木榄果XIAO HUA MU LAN GUOSmallflower Bruguiera Fruit*(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate103917-25-5CHEBI:65549Q27134003[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoatelupane caffeoyl ester
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009768HBIN033742
Npass
NPC141348
Tcmid
2911
Tcm Id
20312
Pub Chem
11786639
Tcmbank
TCMBANKIN016880TCMBANKIN058708
Itcmdb Generated
ITX-INGREDIENT-2208EF856870
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C39H56O4/c1-24(2)26-15-18-36(5)21-22-38(7)27(34(26)36)11-13-31-37(6)19-17-32(35(3,4)30(37)16-20-39(31,38)8)43-33(42)14-10-25-9-12-28(40)29(41)23-25/h9-10,12,14,23,26-27,30-32,34,40-41H,1,11,13,15-22H2,2-8H3/b14-10-/t26-,27+,30-,31+,32-,34+,36+,37-,38+,39+/m0/s1
Mol Wt
588.8730000000005
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C
Mol Log P
9.700299999999995
In Ch Ikey
NIKLINODNHPPMX-JPXCXHODSA-N
Tcm Name
小花木榄果
Tcm Name2
XIAO HUA MU LAN GUO
Mol2 Path
/TCM_database/2007_3d_all/02911.mol2
Reference
2532
Num Hdonors
2
Tcm Name En
Smallflower Bruguiera Fruit*
Drug Likeness
0.159
Num Hacceptors
4
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C\C6=CC(=C(C=C6)O)O)C)C
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C
Herb Alias Names
CHEBI:65549(3beta)-lup-20(29)-en-3-yl (2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate((1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta(a)chrysen-9-yl) (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoateQ27134003103917-25-5
Molecular Weight
588.9 g/mol
Molecular Formula
C39H56O4
Molecular Formula
C39H56O4
Num Rotatable Bonds
4