ITCMDBv1
IngredientID 21527

Hirudin

C287H440N80O113S7

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Herb: 1Ingredient: 1Target: 4Links: 5
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21527
Core Entity Id
27114
Source Entity Count
1
Preferred Name
Hirudin
Name En
Pubchem Id
16130959
Smiles Canonical
CCC(C)C(C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)N(C(CC(C)C)C(=O)OS(=O)(=O)O)C(=O)C(CC2=CC=C(C=C2)O)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(=O)N)N
Molecular Formula
C287H440N80O113S7
Molecular Weight
7043.5930
Inchikey
WQPDUTSPKFMPDP-OUMQNGNKSA-N
Inchi
InChI=1S/C287H440N80O113S7/c1-25-133(19)226-281(469)345-161(87-125(3)4)235(423)306-111-208(394)320-180(116-370)266(454)344-175(101-219(414)415)237(425)307-105-202(388)316-151(62-75-212(400)401)242(430)321-145(41-30-33-81-288)240(428)339-170(96-197(297)383)258(446)326-152(57-70-193(293)379)249(437)351-185(121-484-481-118-182-239(427)310-107-201(387)313-147(55-68-191(291)377)232(420)303-108-205(391)317-169(95-196(296)382)257(445)322-146(42-31-34-82-289)241(429)350-186(271(459)360-226)122-485-482-119-183(268(456)323-149(61-74-211(398)399)234(422)304-110-207(393)319-179(115-369)265(453)342-173(99-200(300)386)264(452)357-223(130(13)14)279(467)355-182)352-253(441)164(90-128(9)10)335-269(457)184-120-483-486-123-187(354-262(450)177(103-221(418)419)347-283(471)230(137(23)374)362-263(451)167(92-140-47-51-143(376)52-48-140)346-278(466)224(131(15)16)359-276(464)222(301)129(11)12)272(460)363-229(136(22)373)282(470)330-157(66-79-216(408)409)248(436)348-178(114-368)238(426)309-106-203(389)315-150(56-69-192(292)378)243(431)340-171(97-198(298)384)259(447)334-163(89-127(7)8)252(440)353-184)270(458)358-225(132(17)18)280(468)364-228(135(21)372)277(465)311-112-204(390)314-148(60-73-210(396)397)233(421)305-113-209(395)356-231(138(24)375)286(474)367-86-38-46-190(367)275(463)331-159(43-32-35-83-290)284(472)365-84-36-44-188(365)273(461)328-153(58-71-194(294)380)247(435)349-181(117-371)267(455)338-168(94-142-104-302-124-312-142)256(444)341-172(98-199(299)385)260(448)343-174(100-218(412)413)236(424)308-109-206(392)318-176(102-220(416)417)261(449)337-165(91-139-39-28-27-29-40-139)254(442)327-154(63-76-213(402)403)244(432)325-158(67-80-217(410)411)250(438)361-227(134(20)26-2)285(473)366-85-37-45-189(366)274(462)329-156(65-78-215(406)407)245(433)324-155(64-77-214(404)405)246(434)336-166(93-141-49-53-144(54-50-141)480-487(477,478)479)255(443)333-162(88-126(5)6)251(439)332-160(287(475)476)59-72-195(295)381/h27-29,39-40,47-54,104,124-138,145-190,222-231,368-376H,25-26,30-38,41-46,55-103,105-123,288-290,301H2,1-24H3,(H2,291,377)(H2,292,378)(H2,293,379)(H2,294,380)(H2,295,381)(H2,296,382)(H2,297,383)(H2,298,384)(H2,299,385)(H2,300,386)(H,302,312)(H,303,420)(H,304,422)(H,305,421)(H,306,423)(H,307,425)(H,308,424)(H,309,426)(H,310,427)(H,311,465)(H,313,387)(H,314,390)(H,315,389)(H,316,388)(H,317,391)(H,318,392)(H,319,393)(H,320,394)(H,321,430)(H,322,445)(H,323,456)(H,324,433)(H,325,432)(H,326,446)(H,327,442)(H,328,461)(H,329,462)(H,330,470)(H,331,463)(H,332,439)(H,333,443)(H,334,447)(H,335,457)(H,336,434)(H,337,449)(H,338,455)(H,339,428)(H,340,431)(H,341,444)(H,342,453)(H,343,448)(H,344,454)(H,345,469)(H,346,466)(H,347,471)(H,348,436)(H,349,435)(H,350,429)(H,351,437)(H,352,441)(H,353,440)(H,354,450)(H,355,467)(H,356,395)(H,357,452)(H,358,458)(H,359,464)(H,360,459)(H,361,438)(H,362,451)(H,363,460)(H,364,468)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,475,476)(H,477,478,479)/t133-,134-,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C
Cas Id
Ob Score
Mol Logp
-41.3055
Num H Donors
99
Num H Acceptors
110
Num Rotatable Bonds
167
Drug Likeness
0.0080
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Hirudin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hirudin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hirudin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8001-27-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
8001-27-2
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 232-279-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 232-279-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Exhirud
Role
alias
Source
itcmdb_public
Preferred
No
Name
Exhirud
Role
alias
Source
HERB_v2
Preferred
No
Name
Hirucreme
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hirucreme
Role
alias
Source
HERB_v2
Preferred
No
Name
Hirudex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hirudex
Role
alias
Source
HERB_v2
Preferred
No
Name
Hirudins
Role
alias
Source
HERB_v2
Preferred
No
Name
Hirudins
Role
alias
Source
itcmdb_public
Preferred
No
Name
Irudil
Role
alias
Source
HERB_v2
Preferred
No
Name
Irudil
Role
alias
Source
itcmdb_public
Preferred
No
Name
Recombinant hirudin
Role
alias
Source
HERB_v2
Preferred
No
Name
Recombinant hirudin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-MNY7X23SRZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-MNY7X23SRZ
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

8001-27-2EINECS 232-279-1ExhirudHirucremeHirudexHirudinsIrudilRecombinant hirudinUNII-MNY7X23SRZ

Cross References

Trusted external identifiers retained for this final record.

Cas
8001-27-2
Herb
HBIN029420
Npass
NPC61004
Tcmid
2321823274
Sym Map
SMIT24435
Tcm Id
3714
Pub Chem
1613095972941487
Itcmdb Generated
ITX-INGREDIENT-430244B45DCF

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C287H440N80O113S7/c1-25-133(19)226-281(469)345-161(87-125(3)4)235(423)306-111-208(394)320-180(116-370)266(454)344-175(101-219(414)415)237(425)307-105-202(388)316-151(62-75-212(400)401)242(430)321-145(41-30-33-81-288)240(428)339-170(96-197(297)383)258(446)326-152(57-70-193(293)379)249(437)351-185(121-484-481-118-182-239(427)310-107-201(387)313-147(55-68-191(291)377)232(420)303-108-205(391)317-169(95-196(296)382)257(445)322-146(42-31-34-82-289)241(429)350-186(271(459)360-226)122-485-482-119-183(268(456)323-149(61-74-211(398)399)234(422)304-110-207(393)319-179(115-369)265(453)342-173(99-200(300)386)264(452)357-223(130(13)14)279(467)355-182)352-253(441)164(90-128(9)10)335-269(457)184-120-483-486-123-187(354-262(450)177(103-221(418)419)347-283(471)230(137(23)374)362-263(451)167(92-140-47-51-143(376)52-48-140)346-278(466)224(131(15)16)359-276(464)222(301)129(11)12)272(460)363-229(136(22)373)282(470)330-157(66-79-216(408)409)248(436)348-178(114-368)238(426)309-106-203(389)315-150(56-69-192(292)378)243(431)340-171(97-198(298)384)259(447)334-163(89-127(7)8)252(440)353-184)270(458)358-225(132(17)18)280(468)364-228(135(21)372)277(465)311-112-204(390)314-148(60-73-210(396)397)233(421)305-113-209(395)356-231(138(24)375)286(474)367-86-38-46-190(367)275(463)331-159(43-32-35-83-290)284(472)365-84-36-44-188(365)273(461)328-153(58-71-194(294)380)247(435)349-181(117-371)267(455)338-168(94-142-104-302-124-312-142)256(444)341-172(98-199(299)385)260(448)343-174(100-218(412)413)236(424)308-109-206(392)318-176(102-220(416)417)261(449)337-165(91-139-39-28-27-29-40-139)254(442)327-154(63-76-213(402)403)244(432)325-158(67-80-217(410)411)250(438)361-227(134(20)26-2)285(473)366-85-37-45-189(366)274(462)329-156(65-78-215(406)407)245(433)324-155(64-77-214(404)405)246(434)336-166(93-141-49-53-144(54-50-141)480-487(477,478)479)255(443)333-162(88-126(5)6)251(439)332-160(287(475)476)59-72-195(295)381/h27-29,39-40,47-54,104,124-138,145-190,222-231,368-376H,25-26,30-38,41-46,55-103,105-123,288-290,301H2,1-24H3,(H2,291,377)(H2,292,378)(H2,293,379)(H2,294,380)(H2,295,381)(H2,296,382)(H2,297,383)(H2,298,384)(H2,299,385)(H2,300,386)(H,302,312)(H,303,420)(H,304,422)(H,305,421)(H,306,423)(H,307,425)(H,308,424)(H,309,426)(H,310,427)(H,311,465)(H,313,387)(H,314,390)(H,315,389)(H,316,388)(H,317,391)(H,318,392)(H,319,393)(H,320,394)(H,321,430)(H,322,445)(H,323,456)(H,324,433)(H,325,432)(H,326,446)(H,327,442)(H,328,461)(H,329,462)(H,330,470)(H,331,463)(H,332,439)(H,333,443)(H,334,447)(H,335,457)(H,336,434)(H,337,449)(H,338,455)(H,339,428)(H,340,431)(H,341,444)(H,342,453)(H,343,448)(H,344,454)(H,345,469)(H,346,466)(H,347,471)(H,348,436)(H,349,435)(H,350,429)(H,351,437)(H,352,441)(H,353,440)(H,354,450)(H,355,467)(H,356,395)(H,357,452)(H,358,458)(H,359,464)(H,360,459)(H,361,438)(H,362,451)(H,363,460)(H,364,468)(H,396,397)(H,398,399)(H,400,401)(H,402,403)(H,404,405)(H,406,407)(H,408,409)(H,410,411)(H,412,413)(H,414,415)(H,416,417)(H,418,419)(H,475,476)(H,477,478,479)/t133-,134-,135+,136+,137+,138+,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,185-,186-,187-,188-,189-,190-,222-,223-,224-,225-,226-,227-,228-,229-,230-,231-/m0/s1
Mol Wt
7043.592999999985
Mol Log P
-41.30549999999952
Version
v2
In Ch Ikey
WQPDUTSPKFMPDP-OUMQNGNKSA-N
Suppress
0
Num Hdonors
99
Drug Likeness
0.008
Num Hacceptors
110
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)[C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N[C@@H](CCCCN)C(=O)N6CCC[C@H]6C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC7=CN=CN7)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC8=CC=CC=C8)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N9CCC[C@H]9C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C
Canonical Smiles
CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)C(C)C)CC(=O)N)CO)CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C3CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CC(C)C)CC(=O)N)CCC(=O)N)CO)CCC(=O)O)C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N)C(=O)N1)CCCCN)CC(=O)N)CCC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(C(C)O)C(=O)N5CCCC5C(=O)NC(CCCCN)C(=O)N6CCCC6C(=O)NC(CCC(=O)N)C(=O)NC(CO)C(=O)NC(CC7=CN=CN7)C(=O)NC(CC(=O)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC8=CC=CC=C8)C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(C)CC)C(=O)N9CCCC9C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)O)CCC(=O)N)CC(=O)N)CCCCN)CCC(=O)O)CC(=O)O)CO)CC(C)C
Herb Alias Names
ExhirudHirucremeHirudexHirudinsIrudilRecombinant hirudin8001-27-2UNII-MNY7X23SRZEINECS 232-279-1
Molecular Formula
C287H440N80O113S7
Num Rotatable Bonds
167