Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7521
- Core Entity Id
- 11541
- Source Entity Count
- 1
- Preferred Name
- 6beta-cinnamoyl-7beta-hydroxyvouacapen-5alpha-ol
- Name En
- Pubchem Id
- 6479669
- Smiles Canonical
- CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C=CC5=CC=CC=C5)O)(C)C)C
- Molecular Formula
- C29H36O5
- Molecular Weight
- 464.6020
- Inchikey
- IGNZARMTFKDIDD-PSGKSZDDSA-N
- Inchi
- InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11+/t18-,21-,24-,25+,26+,28+,29+/m0/s1
- Isomeric Smiles
- C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)/C=C/C5=CC=CC=C5)O)(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 5.1188
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4870
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-beta-Cinnamoyl-7-beta-hydroxyvouacapen-5-alpha-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6beta-cinnamoyl-7beta-hydroxyvouacapen-5alpha-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6beta-cinnamoyl-7beta-hydroxyvouacapen-5alpha-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, (4aR,5R,6R,6aS,7R,11aS,11bR)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a,6-dihydroxy-4,4,7,11b-tetramethylphenanthro[3,2-b]furan-5-yl ester, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-phenyl-, (4aR,5R,6R,6aS,7R,11aS,11bR)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a,6-dihydroxy-4,4,7,11b-tetramethylphenanthro[3,2-b]furan-5-yl ester, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
6-beta-Cinnamoyl-7-beta-hydroxyvouacapen-5-alpha-ol(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate2-Propenoic acid, 3-phenyl-, (4aR,5R,6R,6aS,7R,11aS,11bR)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a,6-dihydroxy-4,4,7,11b-tetramethylphenanthro[3,2-b]furan-5-yl ester, (2E)-[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-5-yl] (E)-3-phenylprop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012261
Npass
NPC210450
Tcmid
3708
Pub Chem
6479669
Etcm Ingredient
6-beta-Cinnamoyl-7-beta-hydroxyvouacapen-5-alpha-ol
Itcmdb Generated
ITX-INGREDIENT-D90556593E00
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C29H36O5/c1-18-20-13-16-33-22(20)17-21-24(18)25(31)26(29(32)27(2,3)14-8-15-28(21,29)4)34-23(30)12-11-19-9-6-5-7-10-19/h5-7,9-13,16,18,21,24-26,31-32H,8,14-15,17H2,1-4H3/b12-11+/t18-,21-,24-,25+,26+,28+,29+/m0/s1
Mol Wt
464.6020000000001
Mol Log P
5.118800000000006
In Ch Ikey
IGNZARMTFKDIDD-PSGKSZDDSA-N
Num Hdonors
2
Drug Likeness
0.487
Num Hacceptors
5
Isomeric Smiles
C[C@@H]1[C@H]2[C@H](CC3=C1C=CO3)[C@]4(CCCC([C@@]4([C@@H]([C@@H]2O)OC(=O)/C=C/C5=CC=CC=C5)O)(C)C)C
Canonical Smiles
CC1C2C(CC3=C1C=CO3)C4(CCCC(C4(C(C2O)OC(=O)C=CC5=CC=CC=C5)O)(C)C)C
Herb Alias Names
(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-5-yl 3-phenylprop-2-enoate[(4aR,5R,6R,6aS,7R,11aS,11bR)-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f]benzofuran-5-yl] (E)-3-phenylprop-2-enoate2-Propenoic acid, 3-phenyl-, (4aR,5R,6R,6aS,7R,11aS,11bR)-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydro-4a,6-dihydroxy-4,4,7,11b-tetramethylphenanthro[3,2-b]furan-5-yl ester, (2E)-
Molecular Weight
464.260
Molecular Formula
C29H36O5
Molecular Formula
C29H36O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.118
Quantitative Estimate Of Drug Likeness（Qed）
0.487