ITCMDBv1
IngredientID 49

21alpha-hydroxyserrat-14-en-3beta-yl acetate

C32H52O3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
49
Core Entity Id
512
Source Entity Count
1
Preferred Name
21alpha-hydroxyserrat-14-en-3beta-yl acetate
Name En
Pubchem Id
91895435
Smiles Canonical
CC(=O)OC1CCC2(C3CCC4C(=CCC5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C
Molecular Formula
C32H52O3
Molecular Weight
484.7650
Inchikey
JTMRPEBSVBAWGS-UFEYJMCTSA-N
Inchi
InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C
Cas Id
Ob Score
Mol Logp
7.7105
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.3060
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
21alpha-hydroxyserrat-14-en-3beta-yl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
21alpha-hydroxyserrat-14-en-3beta-yl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1260-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
1260-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-Hydroxyserrat-14-en-3-yl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
21-Hydroxyserrat-14-en-3-yl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-epi-Serratenediol 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
21-epi-Serratenediol 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
21α-hydroxyserrat-14-en-3β-yl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032962280
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032962280
Role
alias
Source
itcmdb_public
Preferred
No
Name
C(14a)-Homo-27-norgammacer-14-ene-3beta,21beta-diol 3-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
C(14a)-Homo-27-norgammacer-14-ene-3beta,21beta-diol 3-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401098288
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401098288
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10273
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-10273
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlegmanol C
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlegmanol C
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1260-05-51H-Cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-21-Hydroxyserrat-14-en-3-yl acetate21-epi-Serratenediol 3-acetate21α-hydroxyserrat-14-en-3β-yl acetateAKOS032962280C(14a)-Homo-27-norgammacer-14-ene-3beta,21beta-diol 3-acetateDTXSID401098288FS-10273Phlegmanol C[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN003544
Npass
NPC164699
Tcmid
10704
Pub Chem
91895435
Tcmbank
TCMBANKIN059028

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C32H52O3/c1-20(33)35-27-15-18-32(8)24(29(27,4)5)13-16-30(6)19-21-9-11-23-28(2,3)26(34)14-17-31(23,7)22(21)10-12-25(30)32/h9,22-27,34H,10-19H2,1-8H3/t22-,23-,24-,25-,26+,27-,30-,31+,32-/m0/s1
Mol Wt
484.7650000000004
Smiles
CC(=O)OC1CCC2(C3CCC4C(=CCC5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C
Mol Log P
7.71050000000001
In Ch Ikey
JTMRPEBSVBAWGS-UFEYJMCTSA-N
Num Hdonors
1
Drug Likeness
0.306
Num Hacceptors
3
Isomeric Smiles
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@H]4C(=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C[C@@]3(CC[C@H]2C1(C)C)C)C
Canonical Smiles
CC(=O)OC1CCC2(C3CCC4C(=CCC5C4(CCC(C5(C)C)O)C)CC3(CCC2C1(C)C)C)C
Herb Alias Names
Phlegmanol C1260-05-5C(14a)-Homo-27-norgammacer-14-ene-3beta,21beta-diol 3-acetateDTXSID401098288AKOS032962280FS-1027321-epi-Serratenediol 3-acetate21-Hydroxyserrat-14-en-3-yl acetate[(3S,6R,8S,11R,12S,15S,16R,19R,21R)-19-hydroxy-3,7,7,11,16,20,20-heptamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate1H-Cyclohepta[1,2-a:5,4-aa(2)]dinaphthalene-3,11-diol, 2,3,4,4a,5,6,6a,7,9,9a,10,11,12,13,13a,13b,14,15,15a,15b-eicosahydro-4,4,6a,10,10,13a,15b-heptamethyl-, 3-acetate, (3S,4aR,6aS,9aR,11R,13aR,13bS,15aS,15bR)-
Molecular Formula
C32H52O3
Molecular Formula
C32H52O3
Num Rotatable Bonds
1